Natural Product: ENC000003

NPs Basic Information

Download MOL File
Name
3-Hydroxybenzyl alcohol
Molecular Formula C7H8O2
IUPAC Name*
3-(hydroxymethyl)phenol
SMILES
C1=CC(=CC(=C1)O)CO
InChI
InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
InChIKey
OKVJCVWFVRATSG-UHFFFAOYSA-N
Synonyms
3-hydroxybenzyl alcohol; 620-24-6; 3-(Hydroxymethyl)phenol; Benzenemethanol, 3-hydroxy-; 3-Hydroxybenzenemethanol; m-Hydroxybenzyl alcohol; Benzyl alcohol, m-hydroxy-; KSD 2405; 3-Hydroxybenzylalcohol; MFCD00004643; 3-Hydroxymethyl-phenol; 3-(hydroxymethyl)-phenol; H652F6XF7Y; CHEBI:17069; NSC-60735; EINECS 210-633-6; NSC 60735; AI3-31880; 3-hydroxymethylphenol; 3-hydroxymethyl phenol; 3-(Hydroxymethy)phenol; 3-hydroxy benzyl alcohol; 3-hydroxy-phenyl-methanol; 3-(hydroxy)benzyl alcohol; 3-(Hydroxymethyl)phenol #; 3-[(Hydroxy)methyl]phenol; UNII-H652F6XF7Y; SCHEMBL96097; 3-Hydroxybenzyl alcohol, 97%; 3-Hydroxybenzyl alcohol, 99%; CHEMBL3337531; DTXSID20211035; HYDROXYBENZYL ALCOHOL, M-; ZINC388761; NSC60735; s6363; AKOS000249424; AC-10893; AS-12681; HY-78446; SY006445; DB-054044; CS-0008490; FT-0615835; H0918; EN300-55888; C03351; 620H246; A833547; W-105054; Q27102196; F0001-1652; Z335245000; [3,4,6-triacetoxy-5-(dimethylcarbamoylamino)tetrahydropyran-2-yl]methyl acetate;3-Hydroxybenzyl Alcohol; 3HY
CAS 620-24-6
PubChem CID 102
ChEMBL ID CHEMBL3337531
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzyl alcohols
          • Direct Parent: Benzyl alcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 124.14 ALogp: 0.5
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.592

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.246 MDCK Permeability: 0.00002160
Pgp-inhibitor: 0 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.769
30% Bioavailability (F30%): 0.311

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.091 Plasma Protein Binding (PPB): 26.59%
Volume Distribution (VD): 1.232 Fu: 70.98%

ADMET: Metabolism

CYP1A2-inhibitor: 0.638 CYP1A2-substrate: 0.202
CYP2C19-inhibitor: 0.095 CYP2C19-substrate: 0.204
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.336
CYP2D6-inhibitor: 0.211 CYP2D6-substrate: 0.616
CYP3A4-inhibitor: 0.025 CYP3A4-substrate: 0.21

ADMET: Excretion

Clearance (CL): 12.09 Half-life (T1/2): 0.911

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.035
Drug-inuced Liver Injury (DILI): 0.05 AMES Toxicity: 0.039
Rat Oral Acute Toxicity: 0.499 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.862 Carcinogencity: 0.085
Eye Corrosion: 0.127 Eye Irritation: 0.992
Respiratory Toxicity: 0.04
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.