![]() |
Name |
Diapopyrone
|
Molecular Formula | C12H18O4 | |
IUPAC Name* |
4-hydroxy-6-(4-hydroxy-3-methylpentyl)-3-methylpyran-2-one
|
|
SMILES |
Cc1c(O)cc(CCC(C)C(C)O)oc1=O
|
|
InChI |
InChI=1S/C12H18O4/c1-7(9(3)13)4-5-10-6-11(14)8(2)12(15)16-10/h6-7,9,13-14H,4-5H2,1-3H3
|
|
InChIKey |
MZDJFOCIYDBQGO-UHFFFAOYSA-N
|
|
Synonyms |
NA
|
|
CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
Molecular Weight: | 226.27 | ALogp: | 1.6 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 70.7 | Aromatic Rings: | 1 |
Heavy Atoms: | 16 | QED Weighted: | 0.825 |
Caco-2 Permeability: | -4.601 | MDCK Permeability: | 0.00002770 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.475 |
Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.009 |
30% Bioavailability (F30%): | 0.576 |
Blood-Brain-Barrier Penetration (BBB): | 0.143 | Plasma Protein Binding (PPB): | 92.66% |
Volume Distribution (VD): | 0.474 | Fu: | 10.42% |
CYP1A2-inhibitor: | 0.626 | CYP1A2-substrate: | 0.949 |
CYP2C19-inhibitor: | 0.212 | CYP2C19-substrate: | 0.8 |
CYP2C9-inhibitor: | 0.303 | CYP2C9-substrate: | 0.938 |
CYP2D6-inhibitor: | 0.037 | CYP2D6-substrate: | 0.857 |
CYP3A4-inhibitor: | 0.031 | CYP3A4-substrate: | 0.349 |
Clearance (CL): | 8.73 | Half-life (T1/2): | 0.783 |
hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.486 |
Drug-inuced Liver Injury (DILI): | 0.554 | AMES Toxicity: | 0.019 |
Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.042 |
Skin Sensitization: | 0.26 | Carcinogencity: | 0.041 |
Eye Corrosion: | 0.016 | Eye Irritation: | 0.184 |
Respiratory Toxicity: | 0.028 |