Chemoinformaics analysis of 4-Dione
Molecular Weight | 164.204 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 7 |
Exact Molecular Weight | 164.084 | nRing | 1 |
Solubility: LogS | -2.367 | nHRing | 0 |
Solubility: LogP | 3.08 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 26.3055 |
nHD | 0 | BPOL | 13.7745 |
QED | 0.626 |
Synth | 2.485 |
Natural Product Likeliness | 1.354 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.562 |
MDCK | 0.0000182 |
BBB | 0.091 |
PPB | 0.91094 |
VDSS | 0.831 |
FU | 0.0974789 |
CYP1A2-inh | 0.922 |
CYP1A2-sub | 0.926 |
CYP2c19-inh | 0.235 |
CYP2c19-sub | 0.11 |
CYP2c9-inh | 0.306 |
CYP2c9-sub | 0.807 |
CYP2d6-inh | 0.616 |
CYP2d6-sub | 0.833 |
CYP3a4-inh | 0.17 |
CYP3a4-sub | 0.227 |
CL | 17.232 |
T12 | 0.778 |
hERG | 0.028 |
Ames | 0.291 |
ROA | 0.462 |
SkinSen | 0.928 |
Carcinogencity | 0.283 |
EI | 0.97 |
Respiratory | 0.723 |
NR-Aromatase | 0.052 |
Antiviral | No |
Prediction | 0.922081 |