Chemoinformaics analysis of Quinidinone
Molecular Weight | 322.408 | nRot | 4 |
Heavy Atom Molecular Weight | 300.232 | nRig | 22 |
Exact Molecular Weight | 322.168 | nRing | 5 |
Solubility: LogS | -3.28 | nHRing | 4 |
Solubility: LogP | 3.357 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 51.8734 |
nHD | 0 | BPOL | 27.5246 |
QED | 0.64 |
Synth | 4.388 |
Natural Product Likeliness | 0.279 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -4.739 |
MDCK | 0.0000229 |
BBB | 0.906 |
PPB | 0.855853 |
VDSS | 2.584 |
FU | 0.118573 |
CYP1A2-inh | 0.786 |
CYP1A2-sub | 0.936 |
CYP2c19-inh | 0.686 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.403 |
CYP2c9-sub | 0.405 |
CYP2d6-inh | 0.953 |
CYP2d6-sub | 0.922 |
CYP3a4-inh | 0.913 |
CYP3a4-sub | 0.613 |
CL | 2.461 |
T12 | 0.232 |
hERG | 0.737 |
Ames | 0.88 |
ROA | 0.463 |
SkinSen | 0.088 |
Carcinogencity | 0.833 |
EI | 0.017 |
Respiratory | 0.909 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.743933 |