NPs Basic Information
|
Name |
4-Hydroxy-4-(3-pyridyl)-butanoate
|
| Molecular Formula | C9H10NO3- | |
| IUPAC Name* |
4-hydroxy-4-pyridin-3-ylbutanoate
|
|
| SMILES |
C1=CC(=CN=C1)C(CCC(=O)[O-])O
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|
| InChI |
InChI=1S/C9H11NO3/c11-8(3-4-9(12)13)7-2-1-5-10-6-7/h1-2,5-6,8,11H,3-4H2,(H,12,13)/p-1
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|
| InChIKey |
STZOZPPVGWNSMC-UHFFFAOYSA-M
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|
| Synonyms |
4-hydroxy-4-(3-pyridyl)-butanoate; gamma-(3-pyridyl)-gamma-hydroxybutyric acid; 1-(3-Pyridyl)-1-butanol-4-carboxylic Acid Na+/NH4+ Salt
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|
| CAS | NA | |
| PubChem CID | 4394792 | |
| 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: | 180.18 | ALogp: | 0.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 73.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.711 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.566 | MDCK Permeability: | 0.00002560 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.176 | 20% Bioavailability (F20%): | 0.037 |
| 30% Bioavailability (F30%): | 0.918 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.425 | Plasma Protein Binding (PPB): | 19.80% |
| Volume Distribution (VD): | 0.385 | Fu: | 74.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.439 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.074 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.924 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.209 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.093 |
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ADMET: Excretion
| Clearance (CL): | 3.89 | Half-life (T1/2): | 0.732 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.13 |
| Drug-inuced Liver Injury (DILI): | 0.301 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.671 |
| Skin Sensitization: | 0.466 | Carcinogencity: | 0.124 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.442 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC002450 |  |
0.522 | D06NVJ |  |
0.419 | ||
| ENC000048 |  |
0.386 | D0O2SR |  |
0.345 | ||
| ENC001033 |  |
0.309 | D0P2GK |  |
0.315 | ||
| ENC002540 |  |
0.288 | D0PA5S |  |
0.270 | ||
| ENC000173 |  |
0.280 | D0T8LY |  |
0.267 | ||
| ENC002111 |  |
0.276 | D0TY5N |  |
0.259 | ||
| ENC000056 |  |
0.271 | D0O6IU |  |
0.255 | ||
| ENC000004 |  |
0.264 | D0Q9JT |  |
0.254 | ||
| ENC001450 |  |
0.259 | D09PNY |  |
0.247 | ||
| ENC001819 |  |
0.255 | D05QIM |  |
0.246 | ||