NPs Basic Information

Name
o-Methoxybutyrophenone
Molecular Formula C11H14O2
IUPAC Name*
1-(2-methoxyphenyl)butan-1-one
SMILES
CCCC(=O)C1=CC=CC=C1OC
InChI
InChI=1S/C11H14O2/c1-3-6-10(12)9-7-4-5-8-11(9)13-2/h4-5,7-8H,3,6H2,1-2H3
InChIKey
XLMQKIPKERJVHK-UHFFFAOYSA-N
Synonyms
13404-83-6; 2'-Methoxybutyrophenone; 1-(2-Methoxyphenyl)butan-1-one; o-methoxybutyrophenone; 1-Butanone, 1-(methoxyphenyl)-; SCHEMBL5307918; DTXSID20493531; 1-(2-methoxy-phenyl)-butan-1-one; ZINC36179700; N13987
CAS 13404-83-6
PubChem CID 12353754
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: 178.23 ALogp: 2.6
HBD: 0 HBA: 2
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.66

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.44 MDCK Permeability: 0.00002400
Pgp-inhibitor: 0.021 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.111

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.941 Plasma Protein Binding (PPB): 79.67%
Volume Distribution (VD): 0.597 Fu: 16.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.948 CYP1A2-substrate: 0.942
CYP2C19-inhibitor: 0.869 CYP2C19-substrate: 0.727
CYP2C9-inhibitor: 0.436 CYP2C9-substrate: 0.841
CYP2D6-inhibitor: 0.062 CYP2D6-substrate: 0.857
CYP3A4-inhibitor: 0.102 CYP3A4-substrate: 0.295

ADMET: Excretion

Clearance (CL): 8.74 Half-life (T1/2): 0.754

ADMET: Toxicity

hERG Blockers: 0.061 Human Hepatotoxicity (H-HT): 0.044
Drug-inuced Liver Injury (DILI): 0.468 AMES Toxicity: 0.106
Rat Oral Acute Toxicity: 0.376 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.142 Carcinogencity: 0.632
Eye Corrosion: 0.188 Eye Irritation: 0.98
Respiratory Toxicity: 0.409
*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
ENC002881 0.563 D0GY5Z 0.420
ENC000823 0.500 D0FN7J 0.407
ENC001356 0.480 D0N3UL 0.377
ENC000033 0.452 D07HBX 0.370
ENC000391 0.440 D0J2KV 0.367
ENC000160 0.438 D06LYG 0.356
ENC000303 0.435 D0T3NY 0.328
ENC000104 0.435 D0B7OD 0.328
ENC000215 0.431 D0G2MH 0.316
ENC004983 0.431 D02YYF 0.315
*Note: the compound similarity was calculated by RDKIT.