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Name |
Irpexonjust A
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Molecular Formula | C15H20O2 | |
IUPAC Name* |
6,8,8-trimethyl-1,4,5,6,6a,7-hexahydroazuleno[4,5-c]furan-3-one
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SMILES |
CC1CCC2=C(COC2=O)C2=CC(C)(C)CC21
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InChI |
InChI=1S/C15H20O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h7,9,11H,4-6,8H2,1-3H3/t9-,11-/m1/s1
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InChIKey |
TTWZGFVVSYJKKX-MWLCHTKSSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 232.32 | ALogp: | 3.2 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 26.3 | Aromatic Rings: | 3 |
Heavy Atoms: | 17 | QED Weighted: | 0.59 |
Caco-2 Permeability: | -4.69 | MDCK Permeability: | 0.00002930 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.008 |
30% Bioavailability (F30%): | 0.005 |
Blood-Brain-Barrier Penetration (BBB): | 0.195 | Plasma Protein Binding (PPB): | 97.50% |
Volume Distribution (VD): | 3.277 | Fu: | 2.94% |
CYP1A2-inhibitor: | 0.348 | CYP1A2-substrate: | 0.776 |
CYP2C19-inhibitor: | 0.104 | CYP2C19-substrate: | 0.218 |
CYP2C9-inhibitor: | 0.458 | CYP2C9-substrate: | 0.894 |
CYP2D6-inhibitor: | 0.104 | CYP2D6-substrate: | 0.872 |
CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.221 |
Clearance (CL): | 11.67 | Half-life (T1/2): | 0.277 |
hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.31 |
Drug-inuced Liver Injury (DILI): | 0.08 | AMES Toxicity: | 0.011 |
Rat Oral Acute Toxicity: | 0.65 | Maximum Recommended Daily Dose: | 0.565 |
Skin Sensitization: | 0.241 | Carcinogencity: | 0.653 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
Respiratory Toxicity: | 0.945 |