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Name |
1b,5,5,6a-Tetramethyl-octahydro-1-oxa-cyclopropa[a]inden-6-one
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Molecular Formula | C13H20O2 | |
IUPAC Name* |
1b,5,5,6a-tetramethyl-2,3,4,5a-tetrahydro-1aH-indeno[1,2-b]oxiren-6-one
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SMILES |
CC1(CCCC2(C1C(=O)C3(C2O3)C)C)C
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InChI |
InChI=1S/C13H20O2/c1-11(2)6-5-7-12(3)8(11)9(14)13(4)10(12)15-13/h8,10H,5-7H2,1-4H3
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InChIKey |
ZXSSUMLXDZDERL-UHFFFAOYSA-N
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Synonyms |
1b,5,5,6a-Tetramethyl-octahydro-1-oxa-cyclopropa[a]inden-6-one; 1b,5,5,6a-Tetramethyloctahydro-6H-indeno[1,2-b]oxiren-6-one #
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CAS | NA | |
PubChem CID | 534400 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 208.3 | ALogp: | 2.8 |
HBD: | 0 | HBA: | 2 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 29.6 | Aromatic Rings: | 3 |
Heavy Atoms: | 15 | QED Weighted: | 0.571 |
Caco-2 Permeability: | -4.801 | MDCK Permeability: | 0.00001930 |
Pgp-inhibitor: | 0.216 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.069 |
30% Bioavailability (F30%): | 0.799 |
Blood-Brain-Barrier Penetration (BBB): | 0.689 | Plasma Protein Binding (PPB): | 75.54% |
Volume Distribution (VD): | 1.796 | Fu: | 44.03% |
CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.913 |
CYP2C19-inhibitor: | 0.12 | CYP2C19-substrate: | 0.919 |
CYP2C9-inhibitor: | 0.234 | CYP2C9-substrate: | 0.116 |
CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.585 |
CYP3A4-inhibitor: | 0.082 | CYP3A4-substrate: | 0.368 |
Clearance (CL): | 11.137 | Half-life (T1/2): | 0.213 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.149 |
Drug-inuced Liver Injury (DILI): | 0.473 | AMES Toxicity: | 0.64 |
Rat Oral Acute Toxicity: | 0.778 | Maximum Recommended Daily Dose: | 0.254 |
Skin Sensitization: | 0.282 | Carcinogencity: | 0.134 |
Eye Corrosion: | 0.812 | Eye Irritation: | 0.922 |
Respiratory Toxicity: | 0.977 |