NPs Basic Information
|
Name |
Fusaricate I
|
| Molecular Formula | C14H21NO3 | |
| IUPAC Name* |
[(2S,3S)-3-hydroxybutan-2-yl] 5-butylpyridine-2-carboxylate
|
|
| SMILES |
CCCCC1=CN=C(C=C1)C(=O)O[C@@H](C)[C@H](C)O
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|
| InChI |
InChI=1S/C14H21NO3/c1-4-5-6-12-7-8-13(15-9-12)14(17)18-11(3)10(2)16/h7-11,16H,4-6H2,1-3H3/t10-,11-/m0/s1
|
|
| InChIKey |
SUNALTYKQWMYGQ-QWRGUYRKSA-N
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|
| Synonyms |
Fusaricate I
|
|
| CAS | NA | |
| PubChem CID | 146682364 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 251.32 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.789 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.489 | MDCK Permeability: | 0.00002780 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.318 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.523 | Plasma Protein Binding (PPB): | 84.72% |
| Volume Distribution (VD): | 1.92 | Fu: | 7.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.794 | CYP1A2-substrate: | 0.786 |
| CYP2C19-inhibitor: | 0.502 | CYP2C19-substrate: | 0.338 |
| CYP2C9-inhibitor: | 0.351 | CYP2C9-substrate: | 0.907 |
| CYP2D6-inhibitor: | 0.316 | CYP2D6-substrate: | 0.463 |
| CYP3A4-inhibitor: | 0.142 | CYP3A4-substrate: | 0.182 |
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ADMET: Excretion
| Clearance (CL): | 11.848 | Half-life (T1/2): | 0.46 |
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ADMET: Toxicity
| hERG Blockers: | 0.077 | Human Hepatotoxicity (H-HT): | 0.055 |
| Drug-inuced Liver Injury (DILI): | 0.836 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.154 | Maximum Recommended Daily Dose: | 0.076 |
| Skin Sensitization: | 0.077 | Carcinogencity: | 0.08 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.309 |
| Respiratory Toxicity: | 0.101 |
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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:
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