NPs Basic Information
|
Name |
(+)-Fusarinolic acid
|
| Molecular Formula | C10H13NO3 | |
| IUPAC Name* |
5-[(3S)-3-hydroxybutyl]pyridine-2-carboxylic acid
|
|
| SMILES |
C[C@@H](CCC1=CN=C(C=C1)C(=O)O)O
|
|
| InChI |
InChI=1S/C10H13NO3/c1-7(12)2-3-8-4-5-9(10(13)14)11-6-8/h4-7,12H,2-3H2,1H3,(H,13,14)/t7-/m0/s1
|
|
| InChIKey |
GYQWAMYDGNUNNL-ZETCQYMHSA-N
|
|
| Synonyms |
(+)-Fusarinolic acid; 33130-74-4; DTXSID101017471
|
|
| CAS | 33130-74-4 | |
| PubChem CID | 11116941 | |
| 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: | 195.21 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.764 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.893 | MDCK Permeability: | 0.00000671 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.022 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.671 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.31 | Plasma Protein Binding (PPB): | 32.09% |
| Volume Distribution (VD): | 0.341 | Fu: | 62.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.073 | CYP1A2-substrate: | 0.073 |
| CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.314 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.139 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.074 |
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ADMET: Excretion
| Clearance (CL): | 4.697 | Half-life (T1/2): | 0.742 |
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ADMET: Toxicity
| hERG Blockers: | 0.089 | Human Hepatotoxicity (H-HT): | 0.429 |
| Drug-inuced Liver Injury (DILI): | 0.925 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.126 |
| Skin Sensitization: | 0.121 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.952 |
| Respiratory Toxicity: | 0.331 |
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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 | ||
| ENC000096 |  |
0.644 | D0S1NZ |  |
0.340 | ||
| ENC004143 |  |
0.579 | D01CRB |  |
0.304 | ||
| ENC004036 |  |
0.475 | D0R1QE |  |
0.300 | ||
| ENC004033 |  |
0.475 | D08HVR |  |
0.293 | ||
| ENC004035 |  |
0.475 | D0B3QM |  |
0.293 | ||
| ENC004034 |  |
0.475 | D0BA6T |  |
0.283 | ||
| ENC005812 |  |
0.362 | D0U0OT |  |
0.279 | ||
| ENC005811 |  |
0.362 | D07HBX |  |
0.275 | ||
| ENC000056 |  |
0.340 | D0P7JZ |  |
0.270 | ||
| ENC004158 |  |
0.323 | D01UXC |  |
0.268 | ||