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Name |
Phomasparapyrone B
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Molecular Formula | C10H12O5 | |
IUPAC Name* |
1-[6-(hydroxymethyl)-4-oxopyran-3-yl]ethylacetate
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SMILES |
CC(=O)OC(C)c1coc(CO)cc1=O
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InChI |
InChI=1S/C10H12O5/c1-6(15-7(2)12)9-5-14-8(4-11)3-10(9)13/h3,5-6,11H,4H2,1-2H3/t6-/m0/s1
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InChIKey |
IBJVTULVHWGKQT-LURJTMIESA-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: | 212.2 | ALogp: | 0.8 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 76.7 | Aromatic Rings: | 1 |
Heavy Atoms: | 15 | QED Weighted: | 0.761 |
Caco-2 Permeability: | -4.495 | MDCK Permeability: | 0.00048100 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.009 |
Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.004 |
30% Bioavailability (F30%): | 0.168 |
Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 62.10% |
Volume Distribution (VD): | 0.518 | Fu: | 54.65% |
CYP1A2-inhibitor: | 0.148 | CYP1A2-substrate: | 0.105 |
CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.35 |
CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.294 |
CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.264 |
CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.352 |
Clearance (CL): | 4.792 | Half-life (T1/2): | 0.847 |
hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.297 |
Drug-inuced Liver Injury (DILI): | 0.831 | AMES Toxicity: | 0.135 |
Rat Oral Acute Toxicity: | 0.411 | Maximum Recommended Daily Dose: | 0.068 |
Skin Sensitization: | 0.211 | Carcinogencity: | 0.908 |
Eye Corrosion: | 0.005 | Eye Irritation: | 0.206 |
Respiratory Toxicity: | 0.059 |