NPs Basic Information

Name
Benzyl acetate
Molecular Formula C9H10O2
IUPAC Name*
benzyl acetate
SMILES
CC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey
QUKGYYKBILRGFE-UHFFFAOYSA-N
Synonyms
BENZYL ACETATE; 140-11-4; Benzyl ethanoate; Phenylmethyl acetate; Acetic acid benzyl ester; Acetic acid, phenylmethyl ester; Acetic acid, benzyl ester; Phenylmethyl ethanoate; alpha-Acetoxytoluene; (Acetoxymethyl)benzene; NCI-C06508; Benzylester kyseliny octove; FEMA No. 2135; Plastolin I; NSC 4550; .alpha.-Acetoxytoluene; Benzyl ester of acetic acid; 0ECG3V79ZJ; CHEBI:52051; NSC-4550; Benzyl acetate + glycine combination; DSSTox_CID_151; DSSTox_RID_75403; DSSTox_GSID_20151; Caswell No. 081EA; Benzyl acetate (natural); CAS-140-11-4; Acetic acid phenylmethyl ester; CCRIS 1423; HSDB 2851; Benzylester kyseliny octove [Czech]; ACETATO DE BENCILO; EINECS 205-399-7; UNII-0ECG3V79ZJ; Benzyl acetate, primary pharmaceutical reference standard; AI3-01996; FEMA 2135; Acetic acid benzyl; J0Z; MFCD00008712; nchem.167-comp5; Benzyl Acetate Natural; Acetic acid-benzyl ester; Benzyl acetate, >=99%; EC 205-399-7; BENZYL ACETATE [MI]; WLN: 1VO1R; SCHEMBL43745; BENZYL ACETATE [FCC]; Acetic acid,phenylmethyl ester; BENZYL ACETATE [FHFI]; BENZYL ACETATE [HSDB]; BENZYL ACETATE [IARC]; BENZYL ACETATE [INCI]; BENZYL ACETATE [VANDF]; CHEMBL1233714; DTXSID0020151; AMY3828; NSC4550; ZINC157134; Benzyl acetate, analytical standard; HY-N7124; Tox21_201826; Tox21_302841; s5576; STL283809; Benzyl acetate, >=99%, FCC, FG; AKOS015841099; CCG-266204; CS-W018145; NCGC00090779-01; NCGC00090779-02; NCGC00090779-03; NCGC00256379-01; NCGC00259375-01; LS-13613; A0022; Benzyl acetate, natural, >=99%, FCC, FG; E1501; FT-0621741; Benzyl acetate, Selectophore(TM), >=99.5%; EN300-1267317; Q424223; J-007357; W-200649; Z19628364
CAS 140-11-4
PubChem CID 8785
ChEMBL ID CHEMBL1233714
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Benzyloxycarbonyls
          • Direct Parent: Benzyloxycarbonyls

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: 150.17 ALogp: 2.0
HBD: 0 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.605

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.262 MDCK Permeability: 0.00004430
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.022

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.989 Plasma Protein Binding (PPB): 43.34%
Volume Distribution (VD): 1.257 Fu: 54.77%

ADMET: Metabolism

CYP1A2-inhibitor: 0.947 CYP1A2-substrate: 0.107
CYP2C19-inhibitor: 0.627 CYP2C19-substrate: 0.267
CYP2C9-inhibitor: 0.08 CYP2C9-substrate: 0.121
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.172
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.362

ADMET: Excretion

Clearance (CL): 7.409 Half-life (T1/2): 0.863

ADMET: Toxicity

hERG Blockers: 0.064 Human Hepatotoxicity (H-HT): 0.066
Drug-inuced Liver Injury (DILI): 0.791 AMES Toxicity: 0.29
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.012
Skin Sensitization: 0.372 Carcinogencity: 0.423
Eye Corrosion: 0.625 Eye Irritation: 0.988
Respiratory Toxicity: 0.03
*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
ENC000216 0.711 D0G1VX 0.500
ENC000596 0.711 D05OIS 0.500
ENC000214 0.675 D0R1CR 0.488
ENC000215 0.659 D0T3LF 0.475
ENC000598 0.659 D05BMG 0.475
ENC000218 0.639 D0P2GK 0.467
ENC000208 0.590 D07ONP 0.457
ENC001819 0.561 D0U0RZ 0.452
ENC000054 0.553 D00DZN 0.447
ENC005854 0.553 D0P6UB 0.442
*Note: the compound similarity was calculated by RDKIT.