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Name |
Botryorhodine C
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Molecular Formula | C17H16O6 | |
IUPAC Name* |
3,9-dihydroxy-10-(hydroxymethyl)-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one
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SMILES |
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=CC(=C3C)O)C)CO)O
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InChI |
InChI=1S/C17H16O6/c1-7-4-12(20)10(6-18)16-13(7)17(21)23-15-9(3)11(19)5-8(2)14(15)22-16/h4-5,18-20H,6H2,1-3H3
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InChIKey |
CYTMELDNMYVTKB-UHFFFAOYSA-N
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Synonyms |
Botryorhodine C; SCHEMBL13177691
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CAS | NA | |
PubChem CID | 46916752 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 316.3 | ALogp: | 3.0 |
HBD: | 3 | HBA: | 6 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
Heavy Atoms: | 23 | QED Weighted: | 0.549 |
Caco-2 Permeability: | -4.994 | MDCK Permeability: | 0.00001670 |
Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.037 |
Human Intestinal Absorption (HIA): | 0.065 | 20% Bioavailability (F20%): | 0.172 |
30% Bioavailability (F30%): | 0.003 |
Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 97.89% |
Volume Distribution (VD): | 0.43 | Fu: | 2.05% |
CYP1A2-inhibitor: | 0.844 | CYP1A2-substrate: | 0.449 |
CYP2C19-inhibitor: | 0.092 | CYP2C19-substrate: | 0.089 |
CYP2C9-inhibitor: | 0.359 | CYP2C9-substrate: | 0.35 |
CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.419 |
CYP3A4-inhibitor: | 0.179 | CYP3A4-substrate: | 0.295 |
Clearance (CL): | 12.413 | Half-life (T1/2): | 0.818 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.008 |
Drug-inuced Liver Injury (DILI): | 0.273 | AMES Toxicity: | 0.365 |
Rat Oral Acute Toxicity: | 0.98 | Maximum Recommended Daily Dose: | 0.937 |
Skin Sensitization: | 0.858 | Carcinogencity: | 0.072 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.918 |
Respiratory Toxicity: | 0.675 |