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Name |
7-hydroxyemodin 6,8-methyl ether
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Molecular Formula | C17H14O6 | |
IUPAC Name* |
2,8-dihydroxy-1,3-dimethoxy-6-methylanthracene-9,10-dione
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SMILES |
COc1cc2c(c(OC)c1O)C(=O)c1c(O)cc(C)cc1C2=O
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InChI |
InChI=1S/C17H14O6/c1-7-4-8-12(10(18)5-7)16(21)13-9(14(8)19)6-11(22-2)15(20)17(13)23-3/h4-6,18,20H,1-3H3
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InChIKey |
PRLWQGIPHXIGFR-UHFFFAOYSA-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: | 314.29 | ALogp: | 2.2 |
HBD: | 2 | HBA: | 6 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
Heavy Atoms: | 23 | QED Weighted: | 0.755 |
Caco-2 Permeability: | -5.003 | MDCK Permeability: | 0.00001450 |
Pgp-inhibitor: | 0.291 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.074 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.615 |
Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 96.64% |
Volume Distribution (VD): | 0.405 | Fu: | 3.19% |
CYP1A2-inhibitor: | 0.849 | CYP1A2-substrate: | 0.946 |
CYP2C19-inhibitor: | 0.104 | CYP2C19-substrate: | 0.125 |
CYP2C9-inhibitor: | 0.615 | CYP2C9-substrate: | 0.394 |
CYP2D6-inhibitor: | 0.077 | CYP2D6-substrate: | 0.223 |
CYP3A4-inhibitor: | 0.464 | CYP3A4-substrate: | 0.244 |
Clearance (CL): | 6.575 | Half-life (T1/2): | 0.388 |
hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.07 |
Drug-inuced Liver Injury (DILI): | 0.896 | AMES Toxicity: | 0.777 |
Rat Oral Acute Toxicity: | 0.284 | Maximum Recommended Daily Dose: | 0.859 |
Skin Sensitization: | 0.133 | Carcinogencity: | 0.153 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.914 |
Respiratory Toxicity: | 0.196 |