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Name |
Chrysoalide B
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Molecular Formula | C11H12O5 | |
IUPAC Name* |
4-hydroxy-3,7-dimethoxy-3-methyl-2-benzofuran-1-one
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SMILES |
COc1ccc(O)c2c1C(=O)OC2(C)OC
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InChI |
InChI=1S/C11H12O5/c1-11(15-3)9-6(12)4-5-7(14-2)8(9)10(13)16-11/h4-5,12H,1-3H3/t11-/m1/s1
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InChIKey |
MLEREYQOIYVIHN-LLVKDONJSA-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: | 224.21 | ALogp: | 1.4 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 65.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 16 | QED Weighted: | 0.777 |
Caco-2 Permeability: | -4.578 | MDCK Permeability: | 0.00002340 |
Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.013 |
30% Bioavailability (F30%): | 0.444 |
Blood-Brain-Barrier Penetration (BBB): | 0.975 | Plasma Protein Binding (PPB): | 46.38% |
Volume Distribution (VD): | 0.881 | Fu: | 44.70% |
CYP1A2-inhibitor: | 0.612 | CYP1A2-substrate: | 0.934 |
CYP2C19-inhibitor: | 0.165 | CYP2C19-substrate: | 0.833 |
CYP2C9-inhibitor: | 0.077 | CYP2C9-substrate: | 0.669 |
CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.542 |
CYP3A4-inhibitor: | 0.225 | CYP3A4-substrate: | 0.416 |
Clearance (CL): | 8.47 | Half-life (T1/2): | 0.874 |
hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.03 |
Drug-inuced Liver Injury (DILI): | 0.723 | AMES Toxicity: | 0.81 |
Rat Oral Acute Toxicity: | 0.147 | Maximum Recommended Daily Dose: | 0.046 |
Skin Sensitization: | 0.214 | Carcinogencity: | 0.294 |
Eye Corrosion: | 0.042 | Eye Irritation: | 0.636 |
Respiratory Toxicity: | 0.219 |