Natural Product: ENC000215

NPs Basic Information

Download MOL File
Name
Benzyl butyrate
Molecular Formula C11H14O2
IUPAC Name*
benzyl butanoate
SMILES
CCCC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C11H14O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h3-5,7-8H,2,6,9H2,1H3
InChIKey
VONGZNXBKCOUHB-UHFFFAOYSA-N
Synonyms
Benzyl butyrate; 103-37-7; Benzyl butanoate; Butanoic acid, phenylmethyl ester; Benzyl n-butyrate; Phenylmethyl butanoate; Benzyl n-butanoate; Butyric acid, benzyl ester; Phenylmethyl butyrate; Benzylester kyseliny maselne; FEMA No. 2140; Butyric Acid Benzyl Ester; NSC 8073; BENZYLBUTYRATE; Butanoic acid, benzyl ester; n-Butyric acid benzyl ester; 84L0NDE31F; NSC-8073; Benzyl butyrate (natural); BENZYL-N-BUTYRATE; Benzylester kyseliny maselne [Czech]; EINECS 203-105-1; BRN 2047625; UNII-84L0NDE31F; benzyl butanate; AI3-06120; Butyric acid benzyl; DSSTox_CID_27510; DSSTox_RID_82387; WLN: 3VO1R; DSSTox_GSID_47510; SCHEMBL19960; BENZYL BUTYRATE [FCC]; BENZYL BUTYRATE [FHFI]; CHEMBL3183179; DTXSID7047510; FEMA 2140; NSC8073; CHEBI:173824; ZINC388080; Tox21_300891; MFCD00027133; AKOS015915631; Benzyl butyrate, >=98%, FCC, FG; Benzyl butyrate, natural, >=98%, FCC; NCGC00248204-01; NCGC00254795-01; AS-56642; CAS-103-37-7; DB-040444; B0756; CS-0199272; FT-0622814; F71210; 4-(aminomethyl)-tetrahydro-2H-pyran-4-olhydrochloride; Q27269535
CAS 103-37-7
PubChem CID 7650
ChEMBL ID CHEMBL3183179
*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

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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: 178.23 ALogp: 2.8
HBD: 0 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.661

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.32 MDCK Permeability: 0.00004010
Pgp-inhibitor: 0.007 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.032

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.687 Plasma Protein Binding (PPB): 88.31%
Volume Distribution (VD): 1.031 Fu: 12.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.98 CYP1A2-substrate: 0.31
CYP2C19-inhibitor: 0.931 CYP2C19-substrate: 0.24
CYP2C9-inhibitor: 0.468 CYP2C9-substrate: 0.335
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.154
CYP3A4-inhibitor: 0.033 CYP3A4-substrate: 0.366

ADMET: Excretion

Clearance (CL): 13.241 Half-life (T1/2): 0.89

ADMET: Toxicity

hERG Blockers: 0.132 Human Hepatotoxicity (H-HT): 0.052
Drug-inuced Liver Injury (DILI): 0.523 AMES Toxicity: 0.067
Rat Oral Acute Toxicity: 0.072 Maximum Recommended Daily Dose: 0.014
Skin Sensitization: 0.576 Carcinogencity: 0.343
Eye Corrosion: 0.561 Eye Irritation: 0.977
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.