NPs Basic Information

Name
2-Hydroxyphenethyl alcohol
Molecular Formula C8H10O2
IUPAC Name*
2-(2-hydroxyethyl)phenol
SMILES
C1=CC=C(C(=C1)CCO)O
InChI
InChI=1S/C8H10O2/c9-6-5-7-3-1-2-4-8(7)10/h1-4,9-10H,5-6H2
InChIKey
ABFCOJLLBHXNOU-UHFFFAOYSA-N
Synonyms
2-(2-Hydroxyethyl)phenol; 2-Hydroxyphenethyl alcohol; 7768-28-7; 2-Hydroxyphenylethanol; 2-(2-Hydroxyphenyl)ethanol; Benzeneethanol, 2-hydroxy-; 2-Hydroxybenzeneethanol; o-(2-Hydroxyethyl)phenol; o-Hydroxyphenethyl alcohol; 2-(o-Hydroxyphenyl)ethanol; 2-hydroxy-benzeneethanol; NSC 101845; C6AV79GN9F; beta-(o-Hydroxyphenyl)ethanol; MFCD00002890; NSC-101845; 2-phenolethanol; EINECS 231-863-3; 2-Hydroxyethylphenol; UNII-C6AV79GN9F; SCHEMBL43837; 2-(2-hydroxy-ethyl)-phenol; 2-(2-hydroxyphenyl)-ethanol; Phenethyl alcohol, o-hydroxy-; CHEMBL4075005; .beta.-(o-Hydroxyphenyl)ethanol; CHEBI:64803; DTXSID90228312; 2-Hydroxyphenethyl alcohol, 99%; 2-(2-Hydroxyethyl)phenol, 95%; ZINC406927; ACT04258; AMY37713; NSC101845; AKOS005259862; AB17761; CS-W016503; AS-10136; SY066615; DB-075363; FT-0648868; EN300-179020; 768H287; W-104304; Q27133443
CAS 7768-28-7
PubChem CID 82200
ChEMBL ID CHEMBL4075005
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: 1-hydroxy-4-unsubstituted
          • Direct Parent: 1-hydroxy-4-unsubstituted

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 138.16 ALogp: 1.2
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 10 QED Weighted: 0.647

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.28 MDCK Permeability: 0.00002080
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.154 20% Bioavailability (F20%): 0.977
30% Bioavailability (F30%): 0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.151 Plasma Protein Binding (PPB): 38.00%
Volume Distribution (VD): 2.63 Fu: 46.33%

ADMET: Metabolism

CYP1A2-inhibitor: 0.565 CYP1A2-substrate: 0.553
CYP2C19-inhibitor: 0.117 CYP2C19-substrate: 0.145
CYP2C9-inhibitor: 0.024 CYP2C9-substrate: 0.5
CYP2D6-inhibitor: 0.081 CYP2D6-substrate: 0.633
CYP3A4-inhibitor: 0.018 CYP3A4-substrate: 0.247

ADMET: Excretion

Clearance (CL): 13 Half-life (T1/2): 0.919

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.037
Drug-inuced Liver Injury (DILI): 0.053 AMES Toxicity: 0.222
Rat Oral Acute Toxicity: 0.395 Maximum Recommended Daily Dose: 0.011
Skin Sensitization: 0.854 Carcinogencity: 0.502
Eye Corrosion: 0.947 Eye Irritation: 0.993
Respiratory Toxicity: 0.042
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC005498 1.000 D07HBX 0.447
ENC000409 0.568 D05OIS 0.378
ENC000021 0.515 D0A5CM 0.344
ENC000128 0.500 D02YYF 0.340
ENC000363 0.500 D0P9AC 0.326
ENC000756 0.474 D0F5ZM 0.321
ENC000028 0.471 D0T7OW 0.318
ENC003028 0.452 D06BQU 0.297
ENC001315 0.450 D0P2GK 0.286
ENC000350 0.436 D03UOT 0.282
*Note: the compound similarity was calculated by RDKIT.