Chemoinformaics analysis of Cyclohexane
Molecular Weight | 84.162 | nRot | 0 |
Heavy Atom Molecular Weight | 72.066 | nRig | 30 |
Exact Molecular Weight | 84.0939 | nRing | 1 |
Solubility: LogS | -4.269 | nHRing | 0 |
Solubility: LogP | -0.286 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 18.0215 |
nHD | 0 | BPOL | 12.0385 |
QED | 0.161 |
Synth | 4.748 |
Natural Product Likeliness | 1.645 |
NR-PPAR-gamma | 0.959 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.989 |
HIA | 0.822 |
CACO-2 | -6.295 |
MDCK | 0.0000581 |
BBB | 0.078 |
PPB | 0.80994 |
VDSS | 0.738 |
FU | 0.150416 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.262 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.171 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.006 |
CL | 1.858 |
T12 | 0.387 |
hERG | 0.007 |
Ames | 0.815 |
ROA | 0.04 |
SkinSen | 0.021 |
Carcinogencity | 0.708 |
EI | 0.007 |
Respiratory | 0.025 |
NR-Aromatase | 0.925 |
Antiviral | No |
Prediction | 0.934124 |