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Name |
Chloroisosulochrin
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Molecular Formula | C17H15ClO7 | |
IUPAC Name* |
methyl 4-chloro-2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
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SMILES |
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C(=C(C=C2C(=O)OC)OC)Cl)O)O
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InChI |
InChI=1S/C17H15ClO7/c1-7-4-9(19)13(10(20)5-7)15(21)12-8(17(23)25-3)6-11(24-2)14(18)16(12)22/h4-6,19-20,22H,1-3H3
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InChIKey |
OBRJGCZFPGAOSK-UHFFFAOYSA-N
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Synonyms |
Chloroisosulochrin; methyl 4-chloro-2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate
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CAS | NA | |
PubChem CID | 11100659 | |
ChEMBL ID | NA |
Chemical Classification: |
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Molecular Weight: | 366.7 | ALogp: | 3.6 |
HBD: | 3 | HBA: | 7 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 113.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 25 | QED Weighted: | 0.559 |
Caco-2 Permeability: | -5.025 | MDCK Permeability: | 0.00001300 |
Pgp-inhibitor: | 0.042 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.104 | 20% Bioavailability (F20%): | 0.009 |
30% Bioavailability (F30%): | 0.089 |
Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 100.78% |
Volume Distribution (VD): | 0.313 | Fu: | 1.74% |
CYP1A2-inhibitor: | 0.921 | CYP1A2-substrate: | 0.921 |
CYP2C19-inhibitor: | 0.552 | CYP2C19-substrate: | 0.066 |
CYP2C9-inhibitor: | 0.818 | CYP2C9-substrate: | 0.703 |
CYP2D6-inhibitor: | 0.438 | CYP2D6-substrate: | 0.239 |
CYP3A4-inhibitor: | 0.387 | CYP3A4-substrate: | 0.153 |
Clearance (CL): | 11.076 | Half-life (T1/2): | 0.532 |
hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.068 |
Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.503 |
Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.868 |
Skin Sensitization: | 0.282 | Carcinogencity: | 0.037 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.93 |
Respiratory Toxicity: | 0.213 |