Natural Product: ENC001397

NPs Basic Information

Download MOL File
Name
2,3-Pentadienoic acid, 2-ethyl-4-phenyl-, ethyl ester
Molecular Formula C15H18O2
IUPAC Name*
NA
SMILES
CCC(=C=C(C)C1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C15H18O2/c1-4-13(15(16)17-5-2)11-12(3)14-9-7-6-8-10-14/h6-10H,4-5H2,1-3H3
InChIKey
IEGDLENAVPDXGP-UHFFFAOYSA-N
Synonyms
2,3-Pentadienoic acid, 2-ethyl-4-phenyl-, ethyl ester; Ethyl 2-ethyl-4-phenyl-2,3-pentadienoate #; 2-Ethyl-4-phenyl-2,3-pentadienoic acid ethyl ester; 38701-09-6
CAS NA
PubChem CID 615453
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylpropenes
          • Direct Parent: Phenylpropenes

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: 230.3 ALogp: 3.6
HBD: 0 HBA: 2
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.438

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.354 MDCK Permeability: 0.00003100
Pgp-inhibitor: 0.458 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.002 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.77

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.084 Plasma Protein Binding (PPB): 93.78%
Volume Distribution (VD): 1.823 Fu: 2.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.976 CYP1A2-substrate: 0.883
CYP2C19-inhibitor: 0.71 CYP2C19-substrate: 0.527
CYP2C9-inhibitor: 0.431 CYP2C9-substrate: 0.064
CYP2D6-inhibitor: 0.069 CYP2D6-substrate: 0.04
CYP3A4-inhibitor: 0.076 CYP3A4-substrate: 0.365

ADMET: Excretion

Clearance (CL): 6.72 Half-life (T1/2): 0.771

ADMET: Toxicity

hERG Blockers: 0.094 Human Hepatotoxicity (H-HT): 0.154
Drug-inuced Liver Injury (DILI): 0.664 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.086 Maximum Recommended Daily Dose: 0.096
Skin Sensitization: 0.973 Carcinogencity: 0.276
Eye Corrosion: 0.516 Eye Irritation: 0.985
Respiratory Toxicity: 0.359
*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.