Chemoinformaics analysis of Cyclohexane, [(1-methylpropyl)thio]-
Molecular Weight | 172.337 | nRot | 3 |
Heavy Atom Molecular Weight | 152.177 | nRig | 6 |
Exact Molecular Weight | 172.129 | nRing | 1 |
Solubility: LogS | -4.159 | nHRing | 0 |
Solubility: LogP | 4.323 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 31 | 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 | 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 | 1 | APOL | 32.9359 |
nHD | 0 | BPOL | 22.5241 |
QED | 0.623 |
Synth | 2.932 |
Natural Product Likeliness | -0.342 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.325 |
MDCK | 0.0000192 |
BBB | 0.627 |
PPB | 0.964055 |
VDSS | 2.695 |
FU | 0.0287479 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.809 |
CYP2c19-inh | 0.754 |
CYP2c19-sub | 0.69 |
CYP2c9-inh | 0.617 |
CYP2c9-sub | 0.819 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.312 |
CYP3a4-inh | 0.061 |
CYP3a4-sub | 0.203 |
CL | 9.738 |
T12 | 0.278 |
hERG | 0.02 |
Ames | 0.007 |
ROA | 0.026 |
SkinSen | 0.584 |
Carcinogencity | 0.354 |
EI | 0.983 |
Respiratory | 0.155 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.917283 |