Natural Product: ENC001676

NPs Basic Information

Download MOL File
Name
4-Chlorocinnamamide
Molecular Formula C9H8ClNO
IUPAC Name*
(E)-3-(4-chlorophenyl)prop-2-enamide
SMILES
C1=CC(=CC=C1/C=C/C(=O)N)Cl
InChI
InChI=1S/C9H8ClNO/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H2,11,12)/b6-3+
InChIKey
PWXPFYVNYKVJBW-ZZXKWVIFSA-N
Synonyms
4-Chlorocinnamamide; 18166-64-8; p-Chlorocinnamamide; 3-(4-Chlorophenyl)acrylamide; (2E)-3-(4-Chlorophenyl)-2-propenamide; 3-(4-chlorophenyl)prop-2-enamide; 2-Propenamide, 3-(4-chlorophenyl)-; p-Chlorocinnamide; (E)-3-(4-chlorophenyl)prop-2-enamide; (2E)-3-(4-chlorophenyl)prop-2-enamide; 4-Chlorocinnamide,trans; 4-Chlorobenzeneacrylamide; 4-Chlorocinnamamide, 97%; SCHEMBL8147578; ZINC156277; (E)-3-(4-Chlorophenyl)acrylamide; (2e)-3-(4-chlorophenyl)acrylamide; MFCD00017147; STL497885; AKOS002969818; AKOS037645662; AS-62026; (2E)-3-(4-Chlorophenyl)-2-propenamide #; 166C648
CAS NA
PubChem CID 5364144
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Cinnamic acids and deriva
        • Subclass: Cinnamic acid amides
          • Direct Parent: Cinnamic acid amides

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: 181.62 ALogp: 1.8
HBD: 1 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 43.1 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.7

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.48 MDCK Permeability: 0.00002870
Pgp-inhibitor: 0.826 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.997 Plasma Protein Binding (PPB): 90.45%
Volume Distribution (VD): 0.704 Fu: 8.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.979 CYP1A2-substrate: 0.722
CYP2C19-inhibitor: 0.45 CYP2C19-substrate: 0.069
CYP2C9-inhibitor: 0.076 CYP2C9-substrate: 0.786
CYP2D6-inhibitor: 0.539 CYP2D6-substrate: 0.651
CYP3A4-inhibitor: 0.023 CYP3A4-substrate: 0.231

ADMET: Excretion

Clearance (CL): 7.089 Half-life (T1/2): 0.289

ADMET: Toxicity

hERG Blockers: 0.241 Human Hepatotoxicity (H-HT): 0.111
Drug-inuced Liver Injury (DILI): 0.841 AMES Toxicity: 0.324
Rat Oral Acute Toxicity: 0.044 Maximum Recommended Daily Dose: 0.043
Skin Sensitization: 0.711 Carcinogencity: 0.594
Eye Corrosion: 0.122 Eye Irritation: 0.979
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.