Natural Product: ENC002317

NPs Basic Information

Download MOL File
Name
2-(3-Chloro-4-hydroxyphenyl)acetamide
Molecular Formula C8H8ClNO2
IUPAC Name*
2-(3-chloro-4-hydroxyphenyl)acetamide
SMILES
C1=CC(=C(C=C1CC(=O)N)Cl)O
InChI
InChI=1S/C8H8ClNO2/c9-6-3-5(4-8(10)12)1-2-7(6)11/h1-3,11H,4H2,(H2,10,12)
InChIKey
ORFVLZDPZCEXSD-UHFFFAOYSA-N
Synonyms
2-(3-chloro-4-hydroxyphenyl)acetamide; CHEMBL592140; 3-chloro-4-hydroxyphenylacetamide; MEGxm0_000090; SCHEMBL5678648; ACon1_000315; 3-Chloro-4-hydroxybenzeneacetamide; BDBM50339589; 2-(3-chloro-4-hydroxy-phenyl)acetamide; NCGC00180679-01; 2-(3-chloro-4-hydroxy-phenyl)-acetamide; BRD-K17223355-001-01-3
CAS NA
PubChem CID 15038375
ChEMBL ID CHEMBL592140
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Phenylacetamides
          • Direct Parent: Phenylacetamides

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: 185.61 ALogp: 1.0
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 63.3 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.734

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.459 MDCK Permeability: 0.00004530
Pgp-inhibitor: 0 Pgp-substrate: 0.874
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.024
30% Bioavailability (F30%): 0.02

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.974 Plasma Protein Binding (PPB): 79.19%
Volume Distribution (VD): 0.707 Fu: 28.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.532 CYP1A2-substrate: 0.266
CYP2C19-inhibitor: 0.137 CYP2C19-substrate: 0.07
CYP2C9-inhibitor: 0.09 CYP2C9-substrate: 0.68
CYP2D6-inhibitor: 0.146 CYP2D6-substrate: 0.329
CYP3A4-inhibitor: 0.06 CYP3A4-substrate: 0.223

ADMET: Excretion

Clearance (CL): 13.785 Half-life (T1/2): 0.645

ADMET: Toxicity

hERG Blockers: 0.025 Human Hepatotoxicity (H-HT): 0.166
Drug-inuced Liver Injury (DILI): 0.628 AMES Toxicity: 0.176
Rat Oral Acute Toxicity: 0.049 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.368 Carcinogencity: 0.491
Eye Corrosion: 0.004 Eye Irritation: 0.243
Respiratory Toxicity: 0.025
*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
ENC000862 0.730 D0C6OQ 0.431
ENC000774 0.512 D08HVR 0.408
ENC000035 0.488 D0BA6T 0.392
ENC002095 0.457 D0C4YC 0.386
ENC000127 0.408 D0U0OT 0.385
ENC005854 0.395 D0T7OW 0.378
ENC000219 0.395 D0P7JZ 0.370
ENC001056 0.391 D01WJL 0.356
ENC000103 0.386 D0S2BT 0.348
ENC000325 0.385 D0Y6KO 0.345
*Note: the compound similarity was calculated by RDKIT.