2-Aminobenzyl alcohol
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Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB03058
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 2-Aminobenzyl alcohol
- DrugBank Accession Number
- DB03058
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- 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
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UComplement factor D Not Available Humans - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- 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
- External Links
- 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
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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
Property Value Source Water Solubility 46.2 mg/mL ALOGPS logP -0.13 ALOGPS logP 0.38 Chemaxon logS -0.43 ALOGPS pKa (Strongest Acidic) 14.99 Chemaxon pKa (Strongest Basic) 3.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 46.25 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 37.57 m3·mol-1 Chemaxon Polarizability 13.21 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9387 Blood Brain Barrier + 0.9112 Caco-2 permeable + 0.6105 P-glycoprotein substrate Non-substrate 0.8637 P-glycoprotein inhibitor I Non-inhibitor 0.942 P-glycoprotein inhibitor II Non-inhibitor 0.9235 Renal organic cation transporter Non-inhibitor 0.8755 CYP450 2C9 substrate Non-substrate 0.8246 CYP450 2D6 substrate Non-substrate 0.8265 CYP450 3A4 substrate Non-substrate 0.8341 CYP450 1A2 substrate Inhibitor 0.7332 CYP450 2C9 inhibitor Non-inhibitor 0.5453 CYP450 2D6 inhibitor Non-inhibitor 0.9192 CYP450 2C19 inhibitor Non-inhibitor 0.8287 CYP450 3A4 inhibitor Non-inhibitor 0.968 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8513 Ames test AMES toxic 0.5857 Carcinogenicity Non-carcinogens 0.6865 Biodegradation Ready biodegradable 0.5068 Rat acute toxicity 1.6037 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9381 hERG inhibition (predictor II) Non-inhibitor 0.8863
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0ab9-8900000000-23788497283e3bc9e30a Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1900000000-90772b9a7292d8358027 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0uk9-0900000000-12343853b92ff11151d5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-9600000000-3c6577e55797b6a5cd12 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udl-8900000000-368b00058ac597004b0b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-9100000000-4dec2933ab8bc2a814ca Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-67762b7a9500c5d79315 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 122.6712092 predictedDarkChem Lite v0.1.0 [M-H]- 122.6688092 predictedDarkChem Lite v0.1.0 [M-H]- 120.73511 predictedDeepCCS 1.0 (2019) [M+H]+ 123.5085092 predictedDarkChem Lite v0.1.0 [M+H]+ 123.6697092 predictedDarkChem Lite v0.1.0 [M+H]+ 124.040405 predictedDeepCCS 1.0 (2019) [M+Na]+ 122.8058092 predictedDarkChem Lite v0.1.0 [M+Na]+ 122.7988092 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.63931 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsComplement factor D
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 that of C1s in the classical pathway
- Specific Function
- serine-type endopeptidase activity
- Gene Name
- CFD
- Uniprot ID
- P00746
- Uniprot Name
- Complement factor D
- Molecular Weight
- 27032.66 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52