Chemoinformaics analysis of 1,4-Dimethylcyclohexane
Molecular Weight | 112.216 | nRot | 0 |
Heavy Atom Molecular Weight | 96.088 | nRig | 6 |
Exact Molecular Weight | 112.125 | nRing | 1 |
Solubility: LogS | -4.335 | nHRing | 0 |
Solubility: LogP | 4.204 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 16 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 24.0287 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.452 |
Synth | 1.83 |
Natural Product Likeliness | 0.162 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.021 |
HIA | 0.003 |
CACO-2 | -4.349 |
MDCK | 0.0000224 |
BBB | 0.967 |
PPB | 0.943553 |
VDSS | 2.332 |
FU | 0.033992 |
CYP1A2-inh | 0.862 |
CYP1A2-sub | 0.556 |
CYP2c19-inh | 0.412 |
CYP2c19-sub | 0.772 |
CYP2c9-inh | 0.497 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.152 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.189 |
CL | 8.195 |
T12 | 0.192 |
hERG | 0.033 |
Ames | 0.012 |
ROA | 0.042 |
SkinSen | 0.649 |
Carcinogencity | 0.169 |
EI | 0.993 |
Respiratory | 0.285 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.953681 |