NPs Basic Information
|
Name |
Fusaritricine I
|
| Molecular Formula | C13H18N2O4 | |
| IUPAC Name* |
methyl3-[4-(3-hydroxy-3-methylbut-1-enyl)-3-methyl-2-oxo-1H-imidazol-5-yl]prop-2-enoate
|
|
| SMILES |
COC(=O)C=Cc1[nH]c(=O)n(C)c1C=CC(C)(C)O
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|
| InChI |
InChI=1S/C13H18N2O4/c1-13(2,18)8-7-10-9(5-6-11(16)19-4)14-12(17)15(10)3/h5-8,18H,1-4H3,(H,14,17)/b6-5+,8-7+
|
|
| InChIKey |
JTMZNDPCBZNGBS-BSWSSELBSA-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 Physi-Chem Properties
| Molecular Weight: | 266.3 | ALogp: | 0.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 84.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.631 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.57 | MDCK Permeability: | 0.00002630 |
| Pgp-inhibitor: | 0.313 | Pgp-substrate: | 0.038 |
| Human Intestinal Absorption (HIA): | 0.815 | 20% Bioavailability (F20%): | 0.479 |
| 30% Bioavailability (F30%): | 0.981 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.988 | Plasma Protein Binding (PPB): | 53.40% |
| Volume Distribution (VD): | 0.632 | Fu: | 44.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.062 | CYP1A2-substrate: | 0.55 |
| CYP2C19-inhibitor: | 0.123 | CYP2C19-substrate: | 0.381 |
| CYP2C9-inhibitor: | 0.108 | CYP2C9-substrate: | 0.522 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.14 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.448 |
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ADMET: Excretion
| Clearance (CL): | 7.753 | Half-life (T1/2): | 0.916 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.814 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.824 |
| Skin Sensitization: | 0.517 | Carcinogencity: | 0.562 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.05 |
| Respiratory Toxicity: | 0.241 |
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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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