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Name |
1,3,5,6-Tetrahydroxy-8-methylxanthone
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Molecular Formula | C14H10O6 | |
IUPAC Name* |
3,4,6,8-tetrahydroxy-1-methylxanthen-9-one
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SMILES |
CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O
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InChI |
InChI=1S/C14H10O6/c1-5-2-8(17)12(18)14-10(5)13(19)11-7(16)3-6(15)4-9(11)20-14/h2-4,15-18H,1H3
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InChIKey |
REMPMEBGVJJOHV-UHFFFAOYSA-N
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Synonyms |
1,3,5,6-tetrahydroxy-8-methylxanthone; CHEMBL465184
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CAS | NA | |
PubChem CID | 10401107 | |
ChEMBL ID | CHEMBL465184 |
Chemical Classification: |
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Molecular Weight: | 274.22 | ALogp: | 2.5 |
HBD: | 4 | HBA: | 6 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 107.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 20 | QED Weighted: | 0.37 |
Caco-2 Permeability: | -5.105 | MDCK Permeability: | 0.00000591 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.068 |
Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.065 |
30% Bioavailability (F30%): | 0.961 |
Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 94.33% |
Volume Distribution (VD): | 0.696 | Fu: | 11.12% |
CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.765 |
CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.053 |
CYP2C9-inhibitor: | 0.579 | CYP2C9-substrate: | 0.766 |
CYP2D6-inhibitor: | 0.283 | CYP2D6-substrate: | 0.203 |
CYP3A4-inhibitor: | 0.129 | CYP3A4-substrate: | 0.061 |
Clearance (CL): | 7.238 | Half-life (T1/2): | 0.915 |
hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.077 |
Drug-inuced Liver Injury (DILI): | 0.975 | AMES Toxicity: | 0.55 |
Rat Oral Acute Toxicity: | 0.098 | Maximum Recommended Daily Dose: | 0.905 |
Skin Sensitization: | 0.92 | Carcinogencity: | 0.042 |
Eye Corrosion: | 0.121 | Eye Irritation: | 0.937 |
Respiratory Toxicity: | 0.171 |