NPs Basic Information
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Name |
8,11-Didehydrochermesinone B
|
| Molecular Formula | C18H18O5 | |
| IUPAC Name* |
3a,7-dimethyl-9-(2-methylbutanoyl)furo[2,3-h]isochromene-6,8-dione
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|
| SMILES |
CCC(C)C(=O)C1=C2C3=COC(C)=CC3=CC(=O)C2(C)OC1=O
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| InChI |
InChI=1S/C18H18O5/c1-5-9(2)16(20)14-15-12-8-22-10(3)6-11(12)7-13(19)18(15,4)23-17(14)21/h6-9H,5H2,1-4H3/t9-,18-/m0/s1
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|
| InChIKey |
IFMXCPAROAIDSF-YYSFKGJASA-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: | 314.34 | ALogp: | 2.5 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.59 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.793 | MDCK Permeability: | 0.00002250 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.736 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.412 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.029 | Plasma Protein Binding (PPB): | 84.44% |
| Volume Distribution (VD): | 2.095 | Fu: | 9.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.967 | CYP1A2-substrate: | 0.618 |
| CYP2C19-inhibitor: | 0.833 | CYP2C19-substrate: | 0.696 |
| CYP2C9-inhibitor: | 0.739 | CYP2C9-substrate: | 0.041 |
| CYP2D6-inhibitor: | 0.36 | CYP2D6-substrate: | 0.042 |
| CYP3A4-inhibitor: | 0.755 | CYP3A4-substrate: | 0.612 |
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ADMET: Excretion
| Clearance (CL): | 1.972 | Half-life (T1/2): | 0.759 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.937 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.954 |
| Rat Oral Acute Toxicity: | 0.93 | Maximum Recommended Daily Dose: | 0.881 |
| Skin Sensitization: | 0.897 | Carcinogencity: | 0.928 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.827 |
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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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