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Name |
Peniaphilone D
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Molecular Formula | C19H25ClO5 | |
IUPAC Name* |
5-chloro-7,8-dihydroxy-3-(6-hydroxy-3,5-dimethylhepta-1,3-dienyl)-7-methyl-8,8a-dihydro-1H-isochromen-6-one
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SMILES |
CC(C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1)=CC(C)C(C)O
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InChI |
InChI=1S/C19H25ClO5/c1-10(7-11(2)12(3)21)5-6-13-8-14-15(9-25-13)17(22)19(4,24)18(23)16(14)20/h5-8,11-12,15,17,21-22,24H,9H2,1-4H3/b6-5+,10-7+/t11-,12+,15-,17-,19-/m1/s1
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InChIKey |
SSPVITQQSRZPBQ-BSJJBTNHSA-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: | 368.86 | ALogp: | 2.2 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 25 | QED Weighted: | 0.664 |
Caco-2 Permeability: | -4.921 | MDCK Permeability: | 0.00001960 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.912 |
Human Intestinal Absorption (HIA): | 0.711 | 20% Bioavailability (F20%): | 0.564 |
30% Bioavailability (F30%): | 0.141 |
Blood-Brain-Barrier Penetration (BBB): | 0.976 | Plasma Protein Binding (PPB): | 92.59% |
Volume Distribution (VD): | 2.463 | Fu: | 3.27% |
CYP1A2-inhibitor: | 0.021 | CYP1A2-substrate: | 0.108 |
CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.882 |
CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.071 |
CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.082 |
CYP3A4-inhibitor: | 0.176 | CYP3A4-substrate: | 0.544 |
Clearance (CL): | 5.253 | Half-life (T1/2): | 0.815 |
hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.224 |
Drug-inuced Liver Injury (DILI): | 0.893 | AMES Toxicity: | 0.201 |
Rat Oral Acute Toxicity: | 0.926 | Maximum Recommended Daily Dose: | 0.975 |
Skin Sensitization: | 0.854 | Carcinogencity: | 0.449 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.015 |
Respiratory Toxicity: | 0.975 |