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Name |
Penicilliumolide B
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Molecular Formula | C16H14O7 | |
IUPAC Name* |
(1S)-1,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromene-4,6-dione
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SMILES |
C[C@@]1(C=C(C(=O)C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC)O
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InChI |
InChI=1S/C16H14O7/c1-16(20)6-10(22-3)13(18)14-12(16)8-4-7(21-2)5-9(17)11(8)15(19)23-14/h4-6,17,20H,1-3H3/t16-/m0/s1
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InChIKey |
SQYQKNYDKWKXCV-INIZCTEOSA-N
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Synonyms |
Penicilliumolide B; CHEMBL3917150
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CAS | NA | |
PubChem CID | 95790451 | |
ChEMBL ID | CHEMBL3917150 |
Chemical Classification: |
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Molecular Weight: | 318.28 | ALogp: | 1.4 |
HBD: | 2 | HBA: | 7 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 23 | QED Weighted: | 0.871 |
Caco-2 Permeability: | -4.893 | MDCK Permeability: | 0.00004320 |
Pgp-inhibitor: | 0.453 | Pgp-substrate: | 0.006 |
Human Intestinal Absorption (HIA): | 0.084 | 20% Bioavailability (F20%): | 0.1 |
30% Bioavailability (F30%): | 0.944 |
Blood-Brain-Barrier Penetration (BBB): | 0.2 | Plasma Protein Binding (PPB): | 79.64% |
Volume Distribution (VD): | 1.062 | Fu: | 16.70% |
CYP1A2-inhibitor: | 0.979 | CYP1A2-substrate: | 0.925 |
CYP2C19-inhibitor: | 0.17 | CYP2C19-substrate: | 0.129 |
CYP2C9-inhibitor: | 0.417 | CYP2C9-substrate: | 0.753 |
CYP2D6-inhibitor: | 0.358 | CYP2D6-substrate: | 0.134 |
CYP3A4-inhibitor: | 0.505 | CYP3A4-substrate: | 0.148 |
Clearance (CL): | 6.519 | Half-life (T1/2): | 0.577 |
hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.93 |
Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.267 |
Rat Oral Acute Toxicity: | 0.452 | Maximum Recommended Daily Dose: | 0.953 |
Skin Sensitization: | 0.852 | Carcinogencity: | 0.27 |
Eye Corrosion: | 0.073 | Eye Irritation: | 0.358 |
Respiratory Toxicity: | 0.903 |