Chemoinformaics analysis of Butylcyclohexane
Molecular Weight | 140.27 | nRot | 3 |
Heavy Atom Molecular Weight | 120.11 | nRig | 6 |
Exact Molecular Weight | 140.156 | nRing | 1 |
Solubility: LogS | -5.341 | nHRing | 0 |
Solubility: LogP | 5.212 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | 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 | 30.0359 |
nHD | 0 | BPOL | 20.0641 |
QED | 0.56 |
Synth | 1.657 |
Natural Product Likeliness | 0.315 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.415 |
MDCK | 0.0000151 |
BBB | 0.734 |
PPB | 0.968972 |
VDSS | 2.732 |
FU | 0.019583 |
CYP1A2-inh | 0.886 |
CYP1A2-sub | 0.494 |
CYP2c19-inh | 0.588 |
CYP2c19-sub | 0.334 |
CYP2c9-inh | 0.412 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.266 |
CYP2d6-sub | 0.177 |
CYP3a4-inh | 0.268 |
CYP3a4-sub | 0.118 |
CL | 6.222 |
T12 | 0.167 |
hERG | 0.082 |
Ames | 0.008 |
ROA | 0.033 |
SkinSen | 0.89 |
Carcinogencity | 0.068 |
EI | 0.987 |
Respiratory | 0.394 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.914317 |