NPs Basic Information
|
Name |
Colletotricole A
|
| Molecular Formula | C9H13NO3S | |
| IUPAC Name* |
2-(4-methyl-1,3-thiazol-5-yl)ethyl 2-hydroxypropanoate
|
|
| SMILES |
CC1=C(SC=N1)CCOC(=O)C(C)O
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|
| InChI |
InChI=1S/C9H13NO3S/c1-6-8(14-5-10-6)3-4-13-9(12)7(2)11/h5,7,11H,3-4H2,1-2H3
|
|
| InChIKey |
ZGLNVJQLWXTZJO-UHFFFAOYSA-N
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|
| Synonyms |
Colletotricole A; 2-(4-methylthiazol-5-yl)-ethyl 2-hydroxypropanoate
|
|
| CAS | NA | |
| PubChem CID | 137552831 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 215.27 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.77 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.406 | MDCK Permeability: | 0.00003410 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.041 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.826 |
| 30% Bioavailability (F30%): | 0.032 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.715 | Plasma Protein Binding (PPB): | 56.70% |
| Volume Distribution (VD): | 1.071 | Fu: | 59.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.942 |
| CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.819 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.166 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.238 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.395 |
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ADMET: Excretion
| Clearance (CL): | 4.827 | Half-life (T1/2): | 0.846 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.672 |
| Drug-inuced Liver Injury (DILI): | 0.861 | AMES Toxicity: | 0.079 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.126 |
| Skin Sensitization: | 0.538 | Carcinogencity: | 0.08 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.498 |
| Respiratory Toxicity: | 0.172 |
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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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