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Name |
guignardianone G
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Molecular Formula | C18H22O6 | |
IUPAC Name* |
3-hydroxybutan-2-yl4-benzylidene-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
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SMILES |
CC(O)C(C)OC(=O)C1(C(C)C)OC(=O)C(=Cc2ccccc2)O1
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InChI |
InChI=1S/C18H22O6/c1-11(2)18(17(21)22-13(4)12(3)19)23-15(16(20)24-18)10-14-8-6-5-7-9-14/h5-13,19H,1-4H3/b15-10-/t12-,13+,18-/m0/s1
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InChIKey |
FZDYDRCCPGQMTO-LSGMUICRSA-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: | 334.37 | ALogp: | 2.3 |
HBD: | 1 | HBA: | 6 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 82.1 | Aromatic Rings: | 2 |
Heavy Atoms: | 24 | QED Weighted: | 0.658 |
Caco-2 Permeability: | -4.801 | MDCK Permeability: | 0.00002990 |
Pgp-inhibitor: | 0.984 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.031 | 20% Bioavailability (F20%): | 0.998 |
30% Bioavailability (F30%): | 0.996 |
Blood-Brain-Barrier Penetration (BBB): | 0.322 | Plasma Protein Binding (PPB): | 92.28% |
Volume Distribution (VD): | 1.735 | Fu: | 4.00% |
CYP1A2-inhibitor: | 0.257 | CYP1A2-substrate: | 0.254 |
CYP2C19-inhibitor: | 0.384 | CYP2C19-substrate: | 0.794 |
CYP2C9-inhibitor: | 0.438 | CYP2C9-substrate: | 0.07 |
CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.111 |
CYP3A4-inhibitor: | 0.418 | CYP3A4-substrate: | 0.546 |
Clearance (CL): | 6.3 | Half-life (T1/2): | 0.494 |
hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.497 |
Drug-inuced Liver Injury (DILI): | 0.96 | AMES Toxicity: | 0.034 |
Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.014 |
Skin Sensitization: | 0.626 | Carcinogencity: | 0.531 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
Respiratory Toxicity: | 0.019 |