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Name |
o-Methoxybutyrophenone
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Molecular Formula | C11H14O2 | |
IUPAC Name* |
1-(2-methoxyphenyl)butan-1-one
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SMILES |
CCCC(=O)C1=CC=CC=C1OC
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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
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InChIKey |
XLMQKIPKERJVHK-UHFFFAOYSA-N
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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
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CAS | 13404-83-6 | |
PubChem CID | 12353754 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.941 | Plasma Protein Binding (PPB): | 79.67% |
Volume Distribution (VD): | 0.597 | Fu: | 16.31% |
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 |
Clearance (CL): | 8.74 | Half-life (T1/2): | 0.754 |
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 |
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
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0.356 | ||
ENC000303 | ![]() |
0.435 | D0T3NY | ![]() |
0.328 | ||
ENC000104 | ![]() |
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ENC000215 | ![]() |
0.431 | D0G2MH | ![]() |
0.316 | ||
ENC004983 | ![]() |
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