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

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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001420 0.500 D01AJY 0.392
ENC001441 0.468 D0VB0U 0.375
ENC001578 0.415 D0C7AA 0.367
ENC001510 0.404 D01ZJK 0.362
ENC001854 0.367 D06CDO 0.347
ENC001460 0.362 D0J5DC 0.333
ENC001091 0.362 D0V9EN 0.333
ENC000005 0.349 D0P8RS 0.317
ENC001440 0.333 D00BCP 0.317
ENC000665 0.333 D01ZSO 0.288
*Note: the compound similarity was calculated by RDKIT.