Natural Product: ENC000128

NPs Basic Information

Download MOL File
Name
2-Phenylethanol
Molecular Formula C8H10O
IUPAC Name*
2-phenylethanol
SMILES
C1=CC=C(C=C1)CCO
InChI
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKey
WRMNZCZEMHIOCP-UHFFFAOYSA-N
Synonyms
2-PHENYLETHANOL; Phenethyl alcohol; Phenylethyl alcohol; 60-12-8; Benzeneethanol; Phenylethanol; Benzyl carbinol; Phenethanol; 2-Phenylethyl alcohol; 2-PHENYL-ETHANOL; 2-Phenylethan-1-Ol; beta-Phenylethanol; 2-Phenethyl alcohol; Benzylmethanol; Methanol, benzyl-; Benzenethanol; Benzylcarbinol; Phenethylalcohol; 2-Hydroxyethylbenzene; FEMA No. 2858; 1-Phenyl-2-ethanol; Ethanol, 2-phenyl-; 2-PEA; Phenyl ethyl alcohol; 1321-27-3; beta-Phenylethyl alcohol; beta-PEA; 2-Phenethanol; .beta.-Hydroxyethylbenzene; .beta.-Phenylethyl alcohol; Hydroxyethylbenzene; MFCD00002886; .beta.-Phenylethanol; .beta.-PEA; beta-Phenethyl alcohol; .beta.-Phenethyl alcohol; Phenylethyl alcohol [USP]; NSC-406252; .beta.-(hydroxyethyl)benzene; ML9LGA7468; CHEBI:49000; NCGC00166215-02; DSSTox_CID_6342; Phenylethyl alcohol (USP); Ethanol, phenyl-; DSSTox_RID_78104; DSSTox_GSID_26342; Caswell No. 655C; Phenyl Ethanol(Natural); FEMA Number 2858; beta-Fenylethanol; beta-Fenylethanol [Czech]; 2-phenyl ethanol; CAS-60-12-8; Phenethyl alcohol (natural); beta-Fenethylalkohol [Czech]; beta-Fenethylalkohol; PEL; SMR000059156; HSDB 5002; EINECS 200-456-2; EPA Pesticide Chemical Code 001503; NSC 406252; BRN 1905732; UNII-ML9LGA7468; benzene-ethanol; Mellol; phenyl-ethanol; Benzyl-Methanol; AI3-00744; 2-PhenyIethanol; phenylethyl-alcohol; .beta.-Phenethanol; HY1; .beta.-Fenylethanol; b-Hydroxyethylbenzene; Benzyl ethyl alcohol; 2-phenyl-1-ethanol; Benzeneethanol, 9CI; betaphenylethyl alcohol; .beta.-Fenethylalkohol; 2-Phenylethanol, USP; A-PEA; (2-Hydroxyethyl)benzene; beta -hydroxyethylbenzene; 2-Phenylethanol, 99%; .beta.-P.E.A.; Phenylethyl alcohol, USAN; bmse000659; Phenylethyl, beta- alcohol; EC 200-456-2; 2-(2-Hydroxyethyl)benzene; SCHEMBL1838; WLN: Q2R; 4-06-00-03067 (Beilstein Handbook Reference); MLS001066349; MLS001336026; PHENETHYL ALCOHOL [MI]; Phenethyl alcohol, 8CI, BAN; CHEMBL448500; PHENETHYL ALCOHOL [FCC]; PHENYLETHYL, B- ALCOHOL; DTXSID9026342; PHENETHYL ALCOHOL [INCI]; PHENYLETHYL ALCOHOL [II]; BDBM85807; FEMA 2858; PHENETHYL ALCOHOL [MART.]; HMS2093H05; HMS2233H06; HMS3374P04; Pharmakon1600-01505398; PHENYLETHYL ALCOHOL [FHFI]; PHENYLETHYL ALCOHOL [HSDB]; ZINC895934; PHENETHYL ALCOHOL [WHO-DD]; BCP32115; CS-B1821; HY-B1290; NSC_6054; Tox21_113544; Tox21_201322; Tox21_303383; BBL036905; NSC406252; NSC759116; PHENYLETHYL ALCOHOL [USP-RS]; s3703; STL281950; 2-Phenylethanol, >=99.0% (GC); AKOS000249688; Tox21_113544_1; CCG-213419; DB02192; NSC-759116; CAS_60-12-8; Phenethyl alcohol, >=99%, FCC, FG; NCGC00166215-01; NCGC00166215-03; NCGC00166215-05; NCGC00257347-01; NCGC00258874-01; AC-18484; PHENYLETHYL ALCOHOL [USP MONOGRAPH]; SBI-0206858.P001; FT-0613332; FT-0673679; P0084; EN300-19347; C05853; D00192; D70868; Phenethyl alcohol, natural, >=99%, FCC, FG; AB00698274_05; A832606; Q209463; SR-01000763553; Phenylethyl alcohol;Phenethyl alcohol;Benzeneethanol; Q-200318; SR-01000763553-2; 0DE4CADC-AB8A-4038-BD6F-EBD009885652; F0001-1575; Z104473586; 2-phenylethanol;2-Phenylethyl alcohol;Benzeneethanol;Phenylethanol; Phenylethyl alcohol, United States Pharmacopeia (USP) Reference Standard; Phenylethyl Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material; 19601-20-8
CAS 60-12-8
PubChem CID 6054
ChEMBL ID CHEMBL448500
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzene and substituted d

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: 122.16 ALogp: 1.4
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 20.2 Aromatic Rings: 1
Heavy Atoms: 9 QED Weighted: 0.633

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.168 MDCK Permeability: 0.00002620
Pgp-inhibitor: 0.001 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.962
30% Bioavailability (F30%): 0.931

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.966 Plasma Protein Binding (PPB): 53.13%
Volume Distribution (VD): 4.266 Fu: 37.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.829 CYP1A2-substrate: 0.534
CYP2C19-inhibitor: 0.248 CYP2C19-substrate: 0.136
CYP2C9-inhibitor: 0.041 CYP2C9-substrate: 0.181
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.224
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.363

ADMET: Excretion

Clearance (CL): 10.085 Half-life (T1/2): 0.826

ADMET: Toxicity

hERG Blockers: 0.046 Human Hepatotoxicity (H-HT): 0.061
Drug-inuced Liver Injury (DILI): 0.049 AMES Toxicity: 0.035
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.628 Carcinogencity: 0.303
Eye Corrosion: 0.936 Eye Irritation: 0.994
Respiratory Toxicity: 0.025
*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
ENC000014 0.690 D05OIS 0.690
ENC000217 0.677 D0P9AC 0.618
ENC000004 0.629 D0P2GK 0.525
ENC001005 0.583 D0T3LF 0.500
ENC000205 0.581 D05BMG 0.500
ENC000203 0.581 D0R1CR 0.475
ENC001728 0.568 D0U0RZ 0.474
ENC000054 0.543 D0R0UJ 0.463
ENC000216 0.538 D0P6UB 0.462
ENC000779 0.538 D0G1OZ 0.439
*Note: the compound similarity was calculated by RDKIT.