NPs Basic Information
|
Name |
2-(1-hydroxyethyl)-6-methylisonicotinic acid
|
| Molecular Formula | C9H11NO3 | |
| IUPAC Name* |
2-(1-hydroxyethyl)-6-methylpyridine-4-carboxylicacid
|
|
| SMILES |
Cc1cc(C(=O)O)cc(C(C)O)n1
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|
| InChI |
InChI=1S/C9H11NO3/c1-5-3-7(9(12)13)4-8(10-5)6(2)11/h3-4,6,11H,1-2H3,(H,12,13)/t6-/m0/s1
|
|
| InChIKey |
KTUYOHBMGRSAMS-LURJTMIESA-N
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|
| 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: | 181.19 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.726 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.096 | MDCK Permeability: | 0.00001060 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.04 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.562 | Plasma Protein Binding (PPB): | 39.09% |
| Volume Distribution (VD): | 0.487 | Fu: | 62.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.101 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.07 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.129 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.1 |
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ADMET: Excretion
| Clearance (CL): | 2.02 | Half-life (T1/2): | 0.81 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.343 |
| Drug-inuced Liver Injury (DILI): | 0.931 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.068 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.9 |
| Respiratory Toxicity: | 0.855 |
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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 | ||
| ENC000367 |  |
0.365 | D07JGT |  |
0.270 | ||
| ENC004830 |  |
0.365 | D08QGD |  |
0.263 | ||
| ENC000029 |  |
0.354 | D0S1NZ |  |
0.260 | ||
| ENC000764 |  |
0.333 | D01WJL |  |
0.260 | ||
| ENC000674 |  |
0.327 | D0C4YC |  |
0.260 | ||
| ENC000296 |  |
0.320 | D06NVJ |  |
0.255 | ||
| ENC000002 |  |
0.313 | D0G5UB |  |
0.253 | ||
| ENC004005 |  |
0.313 | D0A5SE |  |
0.253 | ||
| ENC004146 |  |
0.310 | D0DJ1B |  |
0.246 | ||
| ENC005712 |  |
0.305 | D0I3RO |  |
0.237 | ||