Chemoinformaics analysis of 3-(ISOPROPYL)-6-METHYLCYCLOHEX-2-EN-1-ONE
Molecular Weight | 152.237 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 8 |
Exact Molecular Weight | 152.12 | nRing | 1 |
Solubility: LogS | -2.266 | nHRing | 0 |
Solubility: LogP | 2.381 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 28.1707 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.488 |
Synth | 3.631 |
Natural Product Likeliness | 1.912 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.043 |
Pgp-sub | 0.007 |
HIA | 0.004 |
CACO-2 | -4.49 |
MDCK | 0.0000218 |
BBB | 0.975 |
PPB | 0.919937 |
VDSS | 2.298 |
FU | 0.0435678 |
CYP1A2-inh | 0.395 |
CYP1A2-sub | 0.26 |
CYP2c19-inh | 0.104 |
CYP2c19-sub | 0.72 |
CYP2c9-inh | 0.084 |
CYP2c9-sub | 0.746 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.412 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.267 |
CL | 13.796 |
T12 | 0.851 |
hERG | 0.016 |
Ames | 0.108 |
ROA | 0.084 |
SkinSen | 0.52 |
Carcinogencity | 0.807 |
EI | 0.974 |
Respiratory | 0.315 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.90833 |