2-Aminobenzyl alcohol

Identification

Name
2-Aminobenzyl alcohol
Accession Number
DB03058
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
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

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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
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

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
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets
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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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52