NPs Basic Information
|
Name |
4-(3-Pyridyl)-butanoate
|
| Molecular Formula | C9H10NO2- | |
| IUPAC Name* |
4-pyridin-3-ylbutanoate
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|
| SMILES |
C1=CC(=CN=C1)CCCC(=O)[O-]
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|
| InChI |
InChI=1S/C9H11NO2/c11-9(12)5-1-3-8-4-2-6-10-7-8/h2,4,6-7H,1,3,5H2,(H,11,12)/p-1
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|
| InChIKey |
MFYZACBRKCFXDV-UHFFFAOYSA-M
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|
| Synonyms |
4-(3-pyridyl)-butanoate; 4-(3-pyridyl)-butanoic acid
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|
| CAS | NA | |
| PubChem CID | 23615202 | |
| 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: | 164.18 | ALogp: | 1.2 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.653 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.273 | MDCK Permeability: | 0.00001820 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.021 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.133 | Plasma Protein Binding (PPB): | 38.19% |
| Volume Distribution (VD): | 0.378 | Fu: | 57.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.482 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.074 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.944 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.333 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.104 |
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ADMET: Excretion
| Clearance (CL): | 5.508 | Half-life (T1/2): | 0.772 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.097 |
| Drug-inuced Liver Injury (DILI): | 0.502 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.218 | Maximum Recommended Daily Dose: | 0.081 |
| Skin Sensitization: | 0.86 | Carcinogencity: | 0.256 |
| Eye Corrosion: | 0.214 | Eye Irritation: | 0.959 |
| Respiratory Toxicity: | 0.107 |
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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 | ||
| ENC001516 |  |
0.522 | D0P2GK |  |
0.568 | ||
| ENC000048 |  |
0.405 | D06NVJ |  |
0.405 | ||
| ENC000096 |  |
0.346 | D0O2SR |  |
0.357 | ||
| ENC000598 |  |
0.340 | D0PA5S |  |
0.322 | ||
| ENC000779 |  |
0.333 | D00DZN |  |
0.291 | ||
| ENC000004 |  |
0.327 | D0TY5N |  |
0.268 | ||
| ENC000215 |  |
0.291 | D0Q9JT |  |
0.262 | ||
| ENC000597 |  |
0.291 | D0V8QT |  |
0.261 | ||
| ENC003033 |  |
0.283 | D0E3BH |  |
0.259 | ||
| ENC000216 |  |
0.283 | D0X9RY |  |
0.255 | ||