NPs Basic Information
|
Name |
methyl 5-phenyl-4-oxopentanoate
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
4-oxo-5-phenylpentanoicacid
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|
| SMILES |
O=C(O)CCC(=O)Cc1ccccc1
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|
| InChI |
InChI=1S/C11H12O3/c12-10(6-7-11(13)14)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)
|
|
| InChIKey |
LTNSOYZGFPWHOF-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 1.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.778 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.273 | MDCK Permeability: | 0.00003500 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.091 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.181 | Plasma Protein Binding (PPB): | 54.47% |
| Volume Distribution (VD): | 0.193 | Fu: | 36.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.073 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.912 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.258 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.121 |
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ADMET: Excretion
| Clearance (CL): | 7.58 | Half-life (T1/2): | 0.925 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.243 |
| Drug-inuced Liver Injury (DILI): | 0.913 | AMES Toxicity: | 0.332 |
| Rat Oral Acute Toxicity: | 0.052 | Maximum Recommended Daily Dose: | 0.014 |
| Skin Sensitization: | 0.406 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.228 | Eye Irritation: | 0.712 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
 |
D07ONP |  |
0.531 | ||||
|
D0P2GK |  |
0.480 | ||||
|
D0R1CR |  |
0.469 | ||||
|
D00DZN |  |
0.462 | ||||
|
D06LHG |  |
0.453 | ||||
|
D05OIS |  |
0.442 | ||||
|
D0Y7ZD |  |
0.409 | ||||
|
D0O4GY |  |
0.400 | ||||
|
D0Y7EM |  |
0.393 | ||||
|
D05OFX |  |
0.391 | ||||