Natural Product: ENC000612

NPs Basic Information

Download MOL File
Name
3-Ethylacetophenone
Molecular Formula C10H12O
IUPAC Name*
1-(3-ethylphenyl)ethanone
SMILES
CCC1=CC(=CC=C1)C(=O)C
InChI
InChI=1S/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3
InChIKey
ZRYRILAFFDKOPB-UHFFFAOYSA-N
Synonyms
3-ETHYLACETOPHENONE; 22699-70-3; 1-(3-Ethylphenyl)ethanone; m-Ethylacetophenone; 1-(3-Ethylphenyl)ethan-1-one; 3'-ETHYLACETOPHENONE; Acetophenone, 3-ethyl-; Ethanone,1-(3-ethylphenyl)-; Ethanone, 1-(3-ethylphenyl)-; methylacetophenon; m-Acetyl ethyl benzene; SCHEMBL334537; DTXSID20177223; ZINC2015440; BBL102901; CL9636; MFCD00009660; STL556710; AKOS006228241; PS-5477; DB-045969; CS-0207257; FT-0605623; EN300-1827755; 699E703; A816315
CAS 22699-70-3
PubChem CID 31493
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Alkyl-phenylketones

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: 148.2 ALogp: 2.4
HBD: 0 HBA: 1
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 1
Heavy Atoms: 11 QED Weighted: 0.588

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.316 MDCK Permeability: 0.00002220
Pgp-inhibitor: 0.01 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.075

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.79 Plasma Protein Binding (PPB): 86.87%
Volume Distribution (VD): 0.449 Fu: 15.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.982 CYP1A2-substrate: 0.908
CYP2C19-inhibitor: 0.91 CYP2C19-substrate: 0.243
CYP2C9-inhibitor: 0.532 CYP2C9-substrate: 0.463
CYP2D6-inhibitor: 0.293 CYP2D6-substrate: 0.344
CYP3A4-inhibitor: 0.068 CYP3A4-substrate: 0.269

ADMET: Excretion

Clearance (CL): 5.638 Half-life (T1/2): 0.809

ADMET: Toxicity

hERG Blockers: 0.068 Human Hepatotoxicity (H-HT): 0.043
Drug-inuced Liver Injury (DILI): 0.596 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.223 Carcinogencity: 0.171
Eye Corrosion: 0.833 Eye Irritation: 0.992
Respiratory Toxicity: 0.046
*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
ENC000413 0.571 D0X4ZR 0.333
ENC000192 0.447 D0S5LH 0.319
ENC003374 0.404 D0B7OD 0.315
ENC000201 0.395 D0Q8ZX 0.313
ENC000370 0.395 D02JIS 0.313
ENC000203 0.395 D0X9RY 0.310
ENC001049 0.390 D0WY5Q 0.300
ENC000200 0.390 D0T3NY 0.291
ENC000478 0.383 D06EQP 0.288
ENC000218 0.381 D08USJ 0.286
*Note: the compound similarity was calculated by RDKIT.