NAV

4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL

Identification

Generic Name
4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL
DrugBank Accession Number
DB07353
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 210.2728
Monoisotopic: 210.13682783
Chemical Formula
C11H18N2O2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProthrombinNot AvailableHumans
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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenethylamines
Direct Parent
Amphetamines and derivatives
Alternative Parents
Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Hemiaminals / Organopnictogen compounds / Organooxygen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / Alkanolamine / Amine / Amphetamine or derivatives / Aralkylamine / Aromatic homomonocyclic compound / Hemiaminal / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen 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
VTBBVHAOBBELOH-KOLCDFICSA-N
InChI
InChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1
IUPAC Name
4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol
SMILES
[H][C@](N)(O)CC[C@@]([H])(N)CC1=CC=C(O)C=C1

References

General References
Not Available
PubChem Compound
46937065
PubChem Substance
99443824
ChemSpider
25056663
ZINC
ZINC000034930550
PDBe Ligand
AHT

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 Solubility2.17 mg/mLALOGPS
logP-0.82ALOGPS
logP-0.14Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)10.42Chemaxon
pKa (Strongest Basic)9.78Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area92.5 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity59.54 m3·mol-1Chemaxon
Polarizability23.58 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9518
Blood Brain Barrier+0.9407
Caco-2 permeable-0.5638
P-glycoprotein substrateNon-substrate0.6481
P-glycoprotein inhibitor INon-inhibitor0.9754
P-glycoprotein inhibitor IINon-inhibitor0.9929
Renal organic cation transporterNon-inhibitor0.8331
CYP450 2C9 substrateNon-substrate0.8203
CYP450 2D6 substrateNon-substrate0.6187
CYP450 3A4 substrateNon-substrate0.668
CYP450 1A2 substrateNon-inhibitor0.8647
CYP450 2C9 inhibitorNon-inhibitor0.8565
CYP450 2D6 inhibitorNon-inhibitor0.8785
CYP450 2C19 inhibitorNon-inhibitor0.8011
CYP450 3A4 inhibitorNon-inhibitor0.8512
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8221
Ames testNon AMES toxic0.8133
CarcinogenicityNon-carcinogens0.9026
BiodegradationNot ready biodegradable0.555
Rat acute toxicity2.0801 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9531
hERG inhibition (predictor II)Non-inhibitor0.9263
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-MSsplash10-052e-8900000000-07046917fff334bd9848
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-002f-1910000000-3096ad587ac63d68a45d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-0940000000-7aaa4dd5d09e8af67b39
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-3900000000-f0c2695e18a38121e399
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0570-5900000000-2c0e69cec0a77fa595e8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014l-4900000000-673dae09a807f3511e90
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-056r-9800000000-030ec57c722820cbc9e2
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]-152.93076
predicted
DeepCCS 1.0 (2019)
[M+H]+155.32643
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.32301
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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 21:20 / Updated at June 12, 2020 16:52