NPs Basic Information
|
Name |
Chaetominin A
|
| Molecular Formula | C15H24O4 | |
| IUPAC Name* |
butyl 3-[(3R,4S,5R)-5-buta-1,3-dienyl-4-hydroxyoxolan-3-yl]propanoate
|
|
| SMILES |
CCCCOC(=O)CC[C@@H]1CO[C@@H]([C@H]1O)C=CC=C
|
|
| InChI |
InChI=1S/C15H24O4/c1-3-5-7-13-15(17)12(11-19-13)8-9-14(16)18-10-6-4-2/h3,5,7,12-13,15,17H,1,4,6,8-11H2,2H3/t12-,13-,15+/m1/s1
|
|
| InChIKey |
WYYLJWBCCQEOQG-NFAWXSAZSA-N
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|
| Synonyms |
Chaetominin A
|
|
| CAS | NA | |
| PubChem CID | 146682829 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 268.35 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.418 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.693 | MDCK Permeability: | 0.00004140 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.114 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.761 |
| 30% Bioavailability (F30%): | 0.113 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.441 | Plasma Protein Binding (PPB): | 73.49% |
| Volume Distribution (VD): | 0.847 | Fu: | 20.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.097 | CYP1A2-substrate: | 0.089 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.675 |
| CYP2C9-inhibitor: | 0.044 | CYP2C9-substrate: | 0.059 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.215 |
| CYP3A4-inhibitor: | 0.083 | CYP3A4-substrate: | 0.352 |
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ADMET: Excretion
| Clearance (CL): | 8.327 | Half-life (T1/2): | 0.829 |
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ADMET: Toxicity
| hERG Blockers: | 0.133 | Human Hepatotoxicity (H-HT): | 0.633 |
| Drug-inuced Liver Injury (DILI): | 0.657 | AMES Toxicity: | 0.569 |
| Rat Oral Acute Toxicity: | 0.448 | Maximum Recommended Daily Dose: | 0.624 |
| Skin Sensitization: | 0.949 | Carcinogencity: | 0.541 |
| Eye Corrosion: | 0.089 | Eye Irritation: | 0.593 |
| Respiratory Toxicity: | 0.897 |
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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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