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Name |
koninginin P
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Molecular Formula | C16H26O5 | |
IUPAC Name* |
2-(1,6-dihydroxyheptyl)-6-hydroxy-2,3,4,6,7,8-hexahydrochromen-5-one
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SMILES |
CC(O)CCCCC(O)C1CCC2=C(CCC(O)C2=O)O1
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InChI |
InChI=1S/C16H26O5/c1-10(17)4-2-3-5-12(18)15-8-6-11-14(21-15)9-7-13(19)16(11)20/h10,12-13,15,17-19H,2-9H2,1H3/t10?,12-,13-,15-/m0/s1
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InChIKey |
NQZOPMCOKBZUEM-VPFVFLMUSA-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: | 298.38 | ALogp: | 1.4 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 21 | QED Weighted: | 0.653 |
Caco-2 Permeability: | -4.808 | MDCK Permeability: | 0.00007130 |
Pgp-inhibitor: | 0.356 | Pgp-substrate: | 0.027 |
Human Intestinal Absorption (HIA): | 0.558 | 20% Bioavailability (F20%): | 0.049 |
30% Bioavailability (F30%): | 0.89 |
Blood-Brain-Barrier Penetration (BBB): | 0.779 | Plasma Protein Binding (PPB): | 56.02% |
Volume Distribution (VD): | 0.422 | Fu: | 33.61% |
CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.556 |
CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.522 |
CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.416 |
CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.374 |
CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.181 |
Clearance (CL): | 10.348 | Half-life (T1/2): | 0.572 |
hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.255 |
Drug-inuced Liver Injury (DILI): | 0.192 | AMES Toxicity: | 0.22 |
Rat Oral Acute Toxicity: | 0.42 | Maximum Recommended Daily Dose: | 0.442 |
Skin Sensitization: | 0.522 | Carcinogencity: | 0.237 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.071 |
Respiratory Toxicity: | 0.197 |