NAV

[HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL

Identification

Generic Name
[HYDROXY(3-PHENYLPROPYL)AMINO]METHANOL
DrugBank Accession Number
DB08523
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 181.2316
Monoisotopic: 181.110278729
Chemical Formula
C10H15NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPeptide deformylaseNot AvailableStreptococcus pneumoniae (strain ATCC BAA-255 / R6)
UPeptide deformylaseNot 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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
N-organohydroxylamines / Alkanolamines / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives
Substituents
Alkanolamine / Aromatic homomonocyclic compound / Hydrocarbon derivative / Monocyclic benzene moiety / N-organohydroxylamine / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound / Organopnictogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
GELOPWXSYZDPJT-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO2/c12-9-11(13)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12-13H,4,7-9H2
IUPAC Name
[N-hydroxy-N-(3-phenylpropyl)amino]methanol
SMILES
OCN(O)CCCC1=CC=CC=C1

References

General References
Not Available
PubChem Compound
5289329
PubChem Substance
99444994
ChemSpider
4451319
ZINC
ZINC000033821513
PDBe Ligand
SB7
PDB Entries
2ai7 / 2ai8

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility11.5 mg/mLALOGPS
logP0.88ALOGPS
logP1.3Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)13.45Chemaxon
pKa (Strongest Basic)0.19Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area43.7 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity51.53 m3·mol-1Chemaxon
Polarizability20.3 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9237
Blood Brain Barrier+0.8547
Caco-2 permeable-0.6056
P-glycoprotein substrateNon-substrate0.6082
P-glycoprotein inhibitor INon-inhibitor0.8539
P-glycoprotein inhibitor IINon-inhibitor0.9601
Renal organic cation transporterNon-inhibitor0.7847
CYP450 2C9 substrateNon-substrate0.8708
CYP450 2D6 substrateNon-substrate0.7728
CYP450 3A4 substrateNon-substrate0.6339
CYP450 1A2 substrateNon-inhibitor0.7601
CYP450 2C9 inhibitorNon-inhibitor0.7829
CYP450 2D6 inhibitorNon-inhibitor0.8383
CYP450 2C19 inhibitorNon-inhibitor0.7505
CYP450 3A4 inhibitorNon-inhibitor0.5512
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9337
Ames testAMES toxic0.5995
CarcinogenicityNon-carcinogens0.7083
BiodegradationNot ready biodegradable0.7209
Rat acute toxicity2.3443 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6631
hERG inhibition (predictor II)Non-inhibitor0.584
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-MSsplash10-001i-9400000000-80b38991e21b6e1aee9c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-6900000000-e4953979e5150d806e60
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-4bb3c42529e92d6cf3c9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9800000000-6933367317fd0f3e77b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9700000000-04d1b95c5a19cee9b696
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-737192836e3df57200dc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-1371f6863dc28f5d4718
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]-134.68745
predicted
DeepCCS 1.0 (2019)
[M+H]+138.0851
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.47684
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peptide deformylase
Kind
Protein
Organism
Streptococcus pneumoniae (strain ATCC BAA-255 / R6)
Pharmacological action
Unknown
General Function
Peptide deformylase activity
Specific Function
Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activi...
Gene Name
def
Uniprot ID
Q8DP79
Uniprot Name
Peptide deformylase
Molecular Weight
22691.88 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Peptide deformylase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activi...
Gene Name
def
Uniprot ID
P0A6K3
Uniprot Name
Peptide deformylase
Molecular Weight
19328.23 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:32 / Updated at June 12, 2020 16:52