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(5r)-5-Amino-6-Hydroxyhexylcarbamic Acid

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Identification

Generic Name
(5r)-5-Amino-6-Hydroxyhexylcarbamic Acid
DrugBank Accession Number
DB02437
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 176.2135
Monoisotopic: 176.116092388
Chemical Formula
C7H16N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UParathion hydrolaseNot AvailableFlavobacterium sp. (strain ATCC 27551)
UBifunctional protein FolCNot AvailableEscherichia coli (strain K12)
UIsoaspartyl dipeptidaseNot AvailableEscherichia coli (strain K12)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic carbonic acids and derivatives
Sub Class
Not Available
Direct Parent
Organic carbonic acids and derivatives
Alternative Parents
Carbamic acids / 1,2-aminoalcohols / Primary alcohols / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
1,2-aminoalcohol / Alcohol / Aliphatic acyclic compound / Amine / Carbamic acid / Carbamic acid derivative / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XHKWPAAHPLALGC-LURJTMIESA-N
InChI
InChI=1S/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/t6-/m0/s1
IUPAC Name
[(5S)-5-amino-6-hydroxyhexyl]carbamic acid
SMILES
N[C@H](CO)CCCCNC(O)=O

References

General References
Not Available
PubChem Compound
17754062
PubChem Substance
46504643
ChemSpider
16744081
ZINC
ZINC000034940874

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility26.3 mg/mLALOGPS
logP-2.7ALOGPS
logP-3Chemaxon
logS-0.83ALOGPS
pKa (Strongest Acidic)4.13Chemaxon
pKa (Strongest Basic)9.83Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area95.58 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity44.24 m3·mol-1Chemaxon
Polarizability19.06 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.839
Blood Brain Barrier+0.6169
Caco-2 permeable-0.7275
P-glycoprotein substrateNon-substrate0.58
P-glycoprotein inhibitor INon-inhibitor0.9688
P-glycoprotein inhibitor IINon-inhibitor0.9396
Renal organic cation transporterNon-inhibitor0.9155
CYP450 2C9 substrateNon-substrate0.8142
CYP450 2D6 substrateNon-substrate0.7753
CYP450 3A4 substrateNon-substrate0.8207
CYP450 1A2 substrateNon-inhibitor0.8585
CYP450 2C9 inhibitorNon-inhibitor0.906
CYP450 2D6 inhibitorNon-inhibitor0.9445
CYP450 2C19 inhibitorNon-inhibitor0.8901
CYP450 3A4 inhibitorNon-inhibitor0.9334
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9816
Ames testNon AMES toxic0.5079
CarcinogenicityNon-carcinogens0.9122
BiodegradationNot ready biodegradable0.5142
Rat acute toxicity1.5932 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9712
hERG inhibition (predictor II)Non-inhibitor0.9418
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-03l0-9100000000-5a7b6a0b46481113a32a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6u-0900000000-e634ee986431f5c1bde7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0avr-9500000000-af096f230d5fc9f356c9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01qa-9600000000-3522e9f1e95c720e7553
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dj-5900000000-aad4fd3b213c3b6d64d4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-6358fdc650b07807c26a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-2d7919bed869dfc10468
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-131.63713
predicted
DeepCCS 1.0 (2019)
[M+H]+135.46446
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.23662
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Parathion hydrolase
Kind
Protein
Organism
Flavobacterium sp. (strain ATCC 27551)
Pharmacological action
Unknown
General Function
Has an unusual substrate specificity for synthetic organophosphate triesters and phosphorofluoridates. All of the phosphate triesters found to be substrates are synthetic compounds. The identity of any naturally occurring substrate for the enzyme is unknown. Has no detectable activity with phosphate monoesters or diesters and no activity as an esterase or protease. It catalyzes the hydrolysis of the insecticide paraoxon at a rate approaching the diffusion limit and thus appears to be optimally evolved for utilizing this synthetic substrate (By similarity).
Specific Function
aryldialkylphosphatase activity
Gene Name
opd
Uniprot ID
P0A433
Uniprot Name
Parathion hydrolase
Molecular Weight
39003.24 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
Details2. Bifunctional protein FolC
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Functions in two distinct reactions of the de novo folate biosynthetic pathway. Catalyzes the addition of a glutamate residue to dihydropteroate (7,8-dihydropteroate or H2Pte) to form dihydrofolate (7,8-dihydrofolate monoglutamate or H2Pte-Glu). Also catalyzes successive additions of L-glutamate to tetrahydrofolate or 10-formyltetrahydrofolate or 5,10-methylenetetrahydrofolate, leading to folylpolyglutamate derivatives.
Specific Function
ATP binding
Gene Name
folC
Uniprot ID
P08192
Uniprot Name
Bifunctional protein FolC
Molecular Weight
45405.225 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
Details3. Isoaspartyl dipeptidase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Catalyzes the hydrolytic cleavage of a subset of L-isoaspartyl (L-beta-aspartyl) dipeptides. Used to degrade proteins damaged by L-isoaspartyl residues formation. The best substrate for the enzyme reported thus far is iso-Asp-Leu.
Specific Function
beta-aspartyl-peptidase activity
Gene Name
iadA
Uniprot ID
P39377
Uniprot Name
Isoaspartyl dipeptidase
Molecular Weight
41083.515 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16