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Name |
(+)-3,3′,7,7′,8,8′-hexahydroxy-5,5′-dimethyl-bianthra-quinone
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Molecular Formula | C30H18O10 | |
IUPAC Name* |
1,4,8-trihydroxy-6-methyl-2-(1,4,8-trihydroxy-6-methyl-9,10-dioxoanthracen-2-yl)anthracene-9,10-dione
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SMILES |
Cc1cc(O)c2c(c1)C(=O)c1c(O)cc(-c3cc(O)c4c(c3O)C(=O)c3c(O)cc(C)cc3C4=O)c(O)c1C2=O
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InChI |
InChI=1S/C30H18O10/c1-9-3-13-19(15(31)5-9)29(39)23-21(27(13)37)17(33)7-11(25(23)35)12-8-18(34)22-24(26(12)36)30(40)20-14(28(22)38)4-10(2)6-16(20)32/h3-8,31-36H,1-2H3
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InChIKey |
DKXPWAFWWZUGHN-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: | 538.46 | ALogp: | 3.8 |
HBD: | 6 | HBA: | 10 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 189.7 | Aromatic Rings: | 6 |
Heavy Atoms: | 40 | QED Weighted: | 0.163 |
Caco-2 Permeability: | -6.281 | MDCK Permeability: | 0.00000549 |
Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.621 | 20% Bioavailability (F20%): | 0.865 |
30% Bioavailability (F30%): | 1 |
Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 99.17% |
Volume Distribution (VD): | 0.175 | Fu: | 9.77% |
CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.116 |
CYP2C19-inhibitor: | 0.133 | CYP2C19-substrate: | 0.039 |
CYP2C9-inhibitor: | 0.665 | CYP2C9-substrate: | 0.107 |
CYP2D6-inhibitor: | 0.042 | CYP2D6-substrate: | 0.085 |
CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.014 |
Clearance (CL): | 0.981 | Half-life (T1/2): | 0.411 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.916 |
Drug-inuced Liver Injury (DILI): | 0.992 | AMES Toxicity: | 0.486 |
Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.954 |
Skin Sensitization: | 0.859 | Carcinogencity: | 0.067 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.472 |
Respiratory Toxicity: | 0.061 |