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Name |
14-Acetylhumulane
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Molecular Formula | C18H26O4 | |
IUPAC Name* |
(5,7,9,9-tetramethyl-3,8-dioxocycloundeca-1,4-dien-1-yl)methylacetate
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SMILES |
CC(=O)OCC1=CCC(C)(C)C(=O)C(C)CC(C)=CC(=O)C1
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InChI |
InChI=1S/C18H26O4/c1-12-8-13(2)17(21)18(4,5)7-6-15(10-16(20)9-12)11-22-14(3)19/h6,9,13H,7-8,10-11H2,1-5H3/b12-9+,15-6-/t13-/m0/s1
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InChIKey |
WULSKSIOTVYACA-SXZUHYRJSA-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: | 306.4 | ALogp: | 3.4 |
HBD: | 0 | HBA: | 4 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 60.4 | Aromatic Rings: | 1 |
Heavy Atoms: | 22 | QED Weighted: | 0.568 |
Caco-2 Permeability: | -4.681 | MDCK Permeability: | 0.00002670 |
Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.007 |
30% Bioavailability (F30%): | 0.013 |
Blood-Brain-Barrier Penetration (BBB): | 0.94 | Plasma Protein Binding (PPB): | 62.41% |
Volume Distribution (VD): | 0.642 | Fu: | 56.42% |
CYP1A2-inhibitor: | 0.053 | CYP1A2-substrate: | 0.116 |
CYP2C19-inhibitor: | 0.401 | CYP2C19-substrate: | 0.631 |
CYP2C9-inhibitor: | 0.394 | CYP2C9-substrate: | 0.288 |
CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.139 |
CYP3A4-inhibitor: | 0.457 | CYP3A4-substrate: | 0.426 |
Clearance (CL): | 2.394 | Half-life (T1/2): | 0.858 |
hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.652 |
Drug-inuced Liver Injury (DILI): | 0.28 | AMES Toxicity: | 0.006 |
Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.891 |
Skin Sensitization: | 0.956 | Carcinogencity: | 0.513 |
Eye Corrosion: | 0.357 | Eye Irritation: | 0.778 |
Respiratory Toxicity: | 0.697 |