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Name |
methylberchemiaside
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Molecular Formula | C18H24O8 | |
IUPAC Name* |
4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]methoxy]-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one
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SMILES |
COC1C(CO)OC(COC2CCC(=O)c3c(O)cccc32)C(O)C1O
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InChI |
InChI=1S/C18H24O8/c1-24-18-13(7-19)26-14(16(22)17(18)23)8-25-12-6-5-11(21)15-9(12)3-2-4-10(15)20/h2-4,12-14,16-20,22-23H,5-8H2,1H3/t12-,13?,14?,16?,17?,18?/m1/s1
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InChIKey |
KQVUNHGBSKVOLQ-HKUAFEEUSA-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: | 368.38 | ALogp: | -0.1 |
HBD: | 4 | HBA: | 8 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 125.7 | Aromatic Rings: | 3 |
Heavy Atoms: | 26 | QED Weighted: | 0.586 |
Caco-2 Permeability: | -5.479 | MDCK Permeability: | 0.00011125 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.079 |
Human Intestinal Absorption (HIA): | 0.958 | 20% Bioavailability (F20%): | 0.362 |
30% Bioavailability (F30%): | 0.98 |
Blood-Brain-Barrier Penetration (BBB): | 0.593 | Plasma Protein Binding (PPB): | 27.14% |
Volume Distribution (VD): | 1.423 | Fu: | 62.07% |
CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.086 |
CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.377 |
CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.282 |
CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.244 |
CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.139 |
Clearance (CL): | 3.512 | Half-life (T1/2): | 0.236 |
hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.151 |
Drug-inuced Liver Injury (DILI): | 0.422 | AMES Toxicity: | 0.608 |
Rat Oral Acute Toxicity: | 0.434 | Maximum Recommended Daily Dose: | 0.017 |
Skin Sensitization: | 0.314 | Carcinogencity: | 0.339 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
Respiratory Toxicity: | 0.041 |