NAV

2-Aminobenzyl alcohol

Identification

Generic Name
2-Aminobenzyl alcohol
DrugBank Accession Number
DB03058
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 123.1525
Monoisotopic: 123.068413915
Chemical Formula
C7H9NO
Synonyms
  • 2-Aminobenzenemethanol
  • 2-Aminobenzyl alcohol
  • o-(Hydroxymethyl)aniline
  • o-Aminobenzyl alcohol
  • o-Aminobenzylic alcohol
External IDs
  • BRN 1072211
  • EC 226-293-7
  • EINECS 226-293-7
  • NSC 1173
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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
UComplement factor DNot 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzyl alcohols
Direct Parent
Benzyl alcohols
Alternative Parents
Aniline and substituted anilines / Primary amines / Primary alcohols / Organopnictogen compounds / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Alcohol / Amine / Aniline or substituted anilines / Aromatic alcohol / Aromatic homomonocyclic compound / Benzyl alcohol / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
JK3AH3NG9C
CAS number
5344-90-1
InChI Key
VYFOAVADNIHPTR-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5,8H2
IUPAC Name
(2-aminophenyl)methanol
SMILES
NC1=CC=CC=C1CO

References

Synthesis Reference
US4093509
General References
Not Available
PubChem Compound
21439
PubChem Substance
46507435
ChemSpider
20149
ChEMBL
CHEMBL1235999
ZINC
ZINC000000331680
PDBe Ligand
SOA
PDB Entries
1bio / 5sxb / 6xtl / 6xtm / 6xtn / 6xto / 6xtp / 6xtq / 6xtr / 6xts

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility46.2 mg/mLALOGPS
logP-0.13ALOGPS
logP0.38Chemaxon
logS-0.43ALOGPS
pKa (Strongest Acidic)14.99Chemaxon
pKa (Strongest Basic)3.55Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity37.57 m3·mol-1Chemaxon
Polarizability13.21 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9387
Blood Brain Barrier+0.9112
Caco-2 permeable+0.6105
P-glycoprotein substrateNon-substrate0.8637
P-glycoprotein inhibitor INon-inhibitor0.942
P-glycoprotein inhibitor IINon-inhibitor0.9235
Renal organic cation transporterNon-inhibitor0.8755
CYP450 2C9 substrateNon-substrate0.8246
CYP450 2D6 substrateNon-substrate0.8265
CYP450 3A4 substrateNon-substrate0.8341
CYP450 1A2 substrateInhibitor0.7332
CYP450 2C9 inhibitorNon-inhibitor0.5453
CYP450 2D6 inhibitorNon-inhibitor0.9192
CYP450 2C19 inhibitorNon-inhibitor0.8287
CYP450 3A4 inhibitorNon-inhibitor0.968
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8513
Ames testAMES toxic0.5857
CarcinogenicityNon-carcinogens0.6865
BiodegradationReady biodegradable0.5068
Rat acute toxicity1.6037 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9381
hERG inhibition (predictor II)Non-inhibitor0.8863
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-MSsplash10-0ab9-8900000000-23788497283e3bc9e30a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-90772b9a7292d8358027
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-0900000000-12343853b92ff11151d5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-9600000000-3c6577e55797b6a5cd12
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udl-8900000000-368b00058ac597004b0b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fb9-9100000000-4dec2933ab8bc2a814ca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-67762b7a9500c5d79315
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]-122.6712092
predicted
DarkChem Lite v0.1.0
[M-H]-122.6688092
predicted
DarkChem Lite v0.1.0
[M-H]-120.73511
predicted
DeepCCS 1.0 (2019)
[M+H]+123.5085092
predicted
DarkChem Lite v0.1.0
[M+H]+123.6697092
predicted
DarkChem Lite v0.1.0
[M+H]+124.040405
predicted
DeepCCS 1.0 (2019)
[M+Na]+122.8058092
predicted
DarkChem Lite v0.1.0
[M+Na]+122.7988092
predicted
DarkChem Lite v0.1.0
[M+Na]+132.63931
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Complement factor D
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Factor D cleaves factor B when the latter is complexed with factor C3b, activating the C3bbb complex, which then becomes the C3 convertase of the alternate pathway. Its function is homologous to th...
Gene Name
CFD
Uniprot ID
P00746
Uniprot Name
Complement factor D
Molecular Weight
27032.66 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 June 12, 2020 16:52