Natural Product: ENC000391

NPs Basic Information

Download MOL File
Name
N-(2-Ethoxyphenyl)acetamide
Molecular Formula C10H13NO2
IUPAC Name*
N-(2-ethoxyphenyl)acetamide
SMILES
CCOC1=CC=CC=C1NC(=O)C
InChI
InChI=1S/C10H13NO2/c1-3-13-10-7-5-4-6-9(10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
InChIKey
SQRTWLGWCOJOTO-UHFFFAOYSA-N
Synonyms
N-(2-Ethoxyphenyl)acetamide; 581-08-8; N-Acetyl-o-phenetidine; 2'-Ethoxyacetanilide; o-Acetylphenetidine; Acetamide, N-(2-ethoxyphenyl)-; 2-Ethoxyacetanilide; o-ACETOPHENETIDIDE; Acetanilide, 2'-ethoxy-; NSC 7649; o-Ethoxyacetanilide; OF0OT3R0XB; NSC-7649; EINECS 209-460-9; N-Acetyl-2-ethoxyaniline; BRN 2720676; AI3-00787; N-(2-Ethoxy-phenyl)-acetamide; NSC7649; Azetamidophenylathylather; UNII-OF0OT3R0XB; ChemDiv2_000587; o-Phenetidine, N-acetyl-; Cambridge id 5104364; WLN: 2OR BMV1; Aniline, N-acetyl-2-ethoxy-; N-(2-Ethoxyphenyl)-acetamide; SCHEMBL1645837; DTXSID7060382; ZINC30083; HMS1370K15; MFCD00059228; STK000709; AKOS000508149; AS-59116; A0103; CS-0453866; FT-0694813; D88214; A831741; AG-669/02953017
CAS 581-08-8
PubChem CID 11383
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Benzene and substituted d
        • Subclass: Anilides
          • Direct Parent: Acetanilides

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: 179.22 ALogp: 1.5
HBD: 1 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 38.3 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.774

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.21 MDCK Permeability: 0.00003120
Pgp-inhibitor: 0.008 Pgp-substrate: 0.317
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.961

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.463 Plasma Protein Binding (PPB): 27.17%
Volume Distribution (VD): 0.962 Fu: 48.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.952 CYP1A2-substrate: 0.944
CYP2C19-inhibitor: 0.421 CYP2C19-substrate: 0.863
CYP2C9-inhibitor: 0.069 CYP2C9-substrate: 0.793
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.787
CYP3A4-inhibitor: 0.028 CYP3A4-substrate: 0.601

ADMET: Excretion

Clearance (CL): 6.324 Half-life (T1/2): 0.807

ADMET: Toxicity

hERG Blockers: 0.05 Human Hepatotoxicity (H-HT): 0.308
Drug-inuced Liver Injury (DILI): 0.873 AMES Toxicity: 0.402
Rat Oral Acute Toxicity: 0.032 Maximum Recommended Daily Dose: 0.015
Skin Sensitization: 0.385 Carcinogencity: 0.561
Eye Corrosion: 0.004 Eye Irritation: 0.718
Respiratory Toxicity: 0.026
*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
ENC000106 0.500 D06LYG 0.404
ENC002891 0.449 D0GY5Z 0.392
ENC002235 0.440 D0U5QK 0.347
ENC002213 0.420 D0V9JR 0.344
ENC000823 0.412 D0FN7J 0.339
ENC000160 0.408 D08GJO 0.333
ENC000370 0.404 D0T3NY 0.328
ENC000175 0.396 D0N3UL 0.327
ENC000073 0.392 D05OFX 0.323
ENC000693 0.373 D07ESC 0.323
*Note: the compound similarity was calculated by RDKIT.