Chemoinformaics analysis of Cyclohexyl methyl ketone
Molecular Weight | 126.199 | nRot | 1 |
Heavy Atom Molecular Weight | 112.087 | nRig | 7 |
Exact Molecular Weight | 126.104 | nRing | 1 |
Solubility: LogS | -1.687 | nHRing | 0 |
Solubility: LogP | 1.996 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 23.4971 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.526 |
Synth | 1.815 |
Natural Product Likeliness | 0.218 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.382 |
MDCK | 0.0000223 |
BBB | 0.996 |
PPB | 0.82852 |
VDSS | 1.03 |
FU | 0.169368 |
CYP1A2-inh | 0.536 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.269 |
CYP2c19-sub | 0.753 |
CYP2c9-inh | 0.102 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.507 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.23 |
CL | 9.406 |
T12 | 0.694 |
hERG | 0.02 |
Ames | 0.118 |
ROA | 0.058 |
SkinSen | 0.587 |
Carcinogencity | 0.403 |
EI | 0.99 |
Respiratory | 0.377 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.957439 |