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Name |
Diaporphasine C
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Molecular Formula | C18H15NO7 | |
IUPAC Name* |
methyl 6-acetyloxy-7-methoxy-3-methyl-10-oxochromeno[3,2-c]pyridine-9-carboxylate
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SMILES |
CC1=CC2=C(C=N1)C(=O)C3=C(O2)C(=C(C=C3C(=O)OC)OC)OC(=O)C
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InChI |
InChI=1S/C18H15NO7/c1-8-5-12-11(7-19-8)15(21)14-10(18(22)24-4)6-13(23-3)16(17(14)26-12)25-9(2)20/h5-7H,1-4H3
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InChIKey |
DPALMJMZXLVEDD-UHFFFAOYSA-N
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Synonyms |
Diaporphasine C; CHEMBL4069446
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CAS | NA | |
PubChem CID | 137634260 | |
ChEMBL ID | CHEMBL4069446 |
Chemical Classification: |
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Molecular Weight: | 357.3 | ALogp: | 1.9 |
HBD: | 0 | HBA: | 8 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 101.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 26 | QED Weighted: | 0.4 |
Caco-2 Permeability: | -4.656 | MDCK Permeability: | 0.00004140 |
Pgp-inhibitor: | 0.25 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.033 |
Blood-Brain-Barrier Penetration (BBB): | 0.322 | Plasma Protein Binding (PPB): | 74.21% |
Volume Distribution (VD): | 1.253 | Fu: | 26.86% |
CYP1A2-inhibitor: | 0.678 | CYP1A2-substrate: | 0.969 |
CYP2C19-inhibitor: | 0.37 | CYP2C19-substrate: | 0.373 |
CYP2C9-inhibitor: | 0.541 | CYP2C9-substrate: | 0.794 |
CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.465 |
CYP3A4-inhibitor: | 0.384 | CYP3A4-substrate: | 0.202 |
Clearance (CL): | 2.207 | Half-life (T1/2): | 0.72 |
hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.238 |
Drug-inuced Liver Injury (DILI): | 0.964 | AMES Toxicity: | 0.201 |
Rat Oral Acute Toxicity: | 0.82 | Maximum Recommended Daily Dose: | 0.09 |
Skin Sensitization: | 0.499 | Carcinogencity: | 0.038 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.085 |
Respiratory Toxicity: | 0.488 |