NPs Basic Information
|
Name |
o-Methoxybutyrophenone
|
| Molecular Formula | C11H14O2 | |
| IUPAC Name* |
1-(2-methoxyphenyl)butan-1-one
|
|
| 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
|
|
| 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 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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 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 |
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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 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.941 | Plasma Protein Binding (PPB): | 79.67% |
| Volume Distribution (VD): | 0.597 | Fu: | 16.31% |
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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 |
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ADMET: Excretion
| Clearance (CL): | 8.74 | Half-life (T1/2): | 0.754 |
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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 |
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*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 | ||