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Name |
Infectopyrone B
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Molecular Formula | C15H18O6 | |
IUPAC Name* |
5-[4-methoxy-5-(methoxymethyl)-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid
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SMILES |
CC(=CC(=O)O)C=C(C)C1=CC(=C(C(=O)O1)COC)OC
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InChI |
InChI=1S/C15H18O6/c1-9(6-14(16)17)5-10(2)12-7-13(20-4)11(8-19-3)15(18)21-12/h5-7H,8H2,1-4H3,(H,16,17)
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InChIKey |
AOQHUVRBRIOYHU-UHFFFAOYSA-N
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Synonyms |
Infectopyrone B
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CAS | NA | |
PubChem CID | 139587599 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 294.3 | ALogp: | 2.0 |
HBD: | 1 | HBA: | 6 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 82.1 | Aromatic Rings: | 1 |
Heavy Atoms: | 21 | QED Weighted: | 0.641 |
Caco-2 Permeability: | -4.734 | MDCK Permeability: | 0.00001270 |
Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.025 |
Human Intestinal Absorption (HIA): | 0.333 | 20% Bioavailability (F20%): | 0.041 |
30% Bioavailability (F30%): | 0.98 |
Blood-Brain-Barrier Penetration (BBB): | 0.13 | Plasma Protein Binding (PPB): | 70.92% |
Volume Distribution (VD): | 0.602 | Fu: | 31.09% |
CYP1A2-inhibitor: | 0.177 | CYP1A2-substrate: | 0.892 |
CYP2C19-inhibitor: | 0.098 | CYP2C19-substrate: | 0.076 |
CYP2C9-inhibitor: | 0.461 | CYP2C9-substrate: | 0.433 |
CYP2D6-inhibitor: | 0.052 | CYP2D6-substrate: | 0.264 |
CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.159 |
Clearance (CL): | 1.581 | Half-life (T1/2): | 0.906 |
hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.875 |
Drug-inuced Liver Injury (DILI): | 0.914 | AMES Toxicity: | 0.052 |
Rat Oral Acute Toxicity: | 0.217 | Maximum Recommended Daily Dose: | 0.048 |
Skin Sensitization: | 0.903 | Carcinogencity: | 0.748 |
Eye Corrosion: | 0.01 | Eye Irritation: | 0.122 |
Respiratory Toxicity: | 0.06 |