NPs Basic Information

Name
(Z)-Cinnamyl acetate
Molecular Formula C11H12O2
IUPAC Name*
[(Z)-3-phenylprop-2-enyl] acetate
SMILES
CC(=O)OC/C=C\C1=CC=CC=C1
InChI
InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5-
InChIKey
WJSDHUCWMSHDCR-YVMONPNESA-N
Synonyms
(Z)-Cinnamyl acetate; cis-Cinnamyl acetate; Cinnamyl acetate, (Z)-; 77134-01-1; Cinnamyl acetate cis-form [MI]; F2OM1ON84F; acetic acid cis-cinnamyl ester; 2-Propen-1-ol, 3-phenyl-, 1-acetate, (2Z)-; UNII-F2OM1ON84F; (Z)-Cinnamyl alcohol acetate; SCHEMBL12123424; FEMA 2293; ZINC8616481; (2Z)-3-phenylprop-2-en-1-yl acetate; Q27277546
CAS 77134-01-1
PubChem CID 5315912
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Styrenes
          • Direct Parent: Styrenes

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: 176.21 ALogp: 2.3
HBD: 0 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.662

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.218 MDCK Permeability: 0.00003470
Pgp-inhibitor: 0.001 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.893

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.983 Plasma Protein Binding (PPB): 47.50%
Volume Distribution (VD): 1.639 Fu: 37.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.982 CYP1A2-substrate: 0.119
CYP2C19-inhibitor: 0.27 CYP2C19-substrate: 0.395
CYP2C9-inhibitor: 0.045 CYP2C9-substrate: 0.024
CYP2D6-inhibitor: 0.103 CYP2D6-substrate: 0.091
CYP3A4-inhibitor: 0.099 CYP3A4-substrate: 0.294

ADMET: Excretion

Clearance (CL): 8.342 Half-life (T1/2): 0.894

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.262
Drug-inuced Liver Injury (DILI): 0.831 AMES Toxicity: 0.592
Rat Oral Acute Toxicity: 0.078 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.46 Carcinogencity: 0.566
Eye Corrosion: 0.279 Eye Irritation: 0.984
Respiratory Toxicity: 0.051
*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.