NPs Basic Information
|
Name |
Methyl 2-propionylbenzoate
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
methyl 2-propanoylbenzoate
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|
| SMILES |
CCC(=O)C1=CC=CC=C1C(=O)OC
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|
| InChI |
InChI=1S/C11H12O3/c1-3-10(12)8-6-4-5-7-9(8)11(13)14-2/h4-7H,3H2,1-2H3
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| InChIKey |
PJVVSYKDAYJZCV-UHFFFAOYSA-N
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|
| Synonyms |
Methyl 2-propionylbenzoate; 32025-37-9; Methyl2-propionylbenzoate; Methyl 2-propionylbenzoate #; SCHEMBL5592190; AMY18699; 2-(1-Oxopropyl)benzoic acid methyl ester; Benzoic acid,2-(1-oxopropyl)-,methyl ester; Benzoic acid, 2-(1-oxopropyl)-, methyl ester
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|
| CAS | NA | |
| PubChem CID | 595877 | |
| 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: | 192.21 | ALogp: | 1.9 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 43.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.546 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.45 | MDCK Permeability: | 0.00002920 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.902 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.708 | Plasma Protein Binding (PPB): | 74.69% |
| Volume Distribution (VD): | 0.748 | Fu: | 14.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.954 | CYP1A2-substrate: | 0.92 |
| CYP2C19-inhibitor: | 0.871 | CYP2C19-substrate: | 0.285 |
| CYP2C9-inhibitor: | 0.498 | CYP2C9-substrate: | 0.658 |
| CYP2D6-inhibitor: | 0.091 | CYP2D6-substrate: | 0.358 |
| CYP3A4-inhibitor: | 0.077 | CYP3A4-substrate: | 0.245 |
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ADMET: Excretion
| Clearance (CL): | 9.647 | Half-life (T1/2): | 0.616 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.734 | AMES Toxicity: | 0.101 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.164 | Carcinogencity: | 0.088 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.939 |
| Respiratory Toxicity: | 0.104 |
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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 | ||
| ENC000299 |  |
0.689 | D0GY5Z |  |
0.431 | ||
| ENC001804 |  |
0.611 | D0G2MH |  |
0.375 | ||
| ENC000154 |  |
0.547 | D0Y0JH |  |
0.358 | ||
| ENC000104 |  |
0.545 | D07HBX |  |
0.354 | ||
| ENC000303 |  |
0.545 | D0N3UL |  |
0.339 | ||
| ENC000301 |  |
0.519 | D05OFX |  |
0.333 | ||
| ENC000300 |  |
0.492 | D07ONP |  |
0.321 | ||
| ENC001805 |  |
0.484 | D0T3NY |  |
0.317 | ||
| ENC002235 |  |
0.480 | D04OSE |  |
0.313 | ||
| ENC001027 |  |
0.460 | D02YPG |  |
0.309 | ||