NPs Basic Information
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Name |
Cytosporone M
|
| Molecular Formula | C17H24O6 | |
| IUPAC Name* |
methyl 2-[3,5-dihydroxy-2-(7-hydroxyoctanoyl)phenyl]acetate
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|
| SMILES |
CC(CCCCCC(=O)C1=C(C=C(C=C1O)O)CC(=O)OC)O
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|
| InChI |
InChI=1S/C17H24O6/c1-11(18)6-4-3-5-7-14(20)17-12(9-16(22)23-2)8-13(19)10-15(17)21/h8,10-11,18-19,21H,3-7,9H2,1-2H3
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|
| InChIKey |
ZONBQBSDQLLWRX-UHFFFAOYSA-N
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|
| Synonyms |
CYTOSPORONE M; CHEMBL595059
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|
| CAS | NA | |
| PubChem CID | 46227347 | |
| ChEMBL ID | CHEMBL595059 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 324.4 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.366 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.784 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.76 |
| Human Intestinal Absorption (HIA): | 0.471 | 20% Bioavailability (F20%): | 0.881 |
| 30% Bioavailability (F30%): | 0.364 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.457 | Plasma Protein Binding (PPB): | 51.18% |
| Volume Distribution (VD): | 0.787 | Fu: | 49.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.848 | CYP1A2-substrate: | 0.552 |
| CYP2C19-inhibitor: | 0.729 | CYP2C19-substrate: | 0.118 |
| CYP2C9-inhibitor: | 0.666 | CYP2C9-substrate: | 0.931 |
| CYP2D6-inhibitor: | 0.542 | CYP2D6-substrate: | 0.235 |
| CYP3A4-inhibitor: | 0.571 | CYP3A4-substrate: | 0.193 |
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ADMET: Excretion
| Clearance (CL): | 13.848 | Half-life (T1/2): | 0.929 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.118 |
| Drug-inuced Liver Injury (DILI): | 0.632 | AMES Toxicity: | 0.326 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.39 |
| Skin Sensitization: | 0.321 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.062 |
| Respiratory Toxicity: | 0.449 |
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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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