Chemoinformaics analysis of 1,2,3-Trimethylcyclohexane
Molecular Weight | 126.243 | nRot | 0 |
Heavy Atom Molecular Weight | 108.099 | nRig | 6 |
Exact Molecular Weight | 126.141 | nRing | 1 |
Solubility: LogS | -4.696 | nHRing | 0 |
Solubility: LogP | 4.086 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 27.0323 |
nHD | 0 | BPOL | 18.0577 |
QED | 0.468 |
Synth | 2.858 |
Natural Product Likeliness | 0.817 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.339 |
MDCK | 0.0000142 |
BBB | 0.825 |
PPB | 0.947175 |
VDSS | 2.069 |
FU | 0.0444288 |
CYP1A2-inh | 0.743 |
CYP1A2-sub | 0.818 |
CYP2c19-inh | 0.12 |
CYP2c19-sub | 0.902 |
CYP2c9-inh | 0.37 |
CYP2c9-sub | 0.268 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.239 |
CYP3a4-inh | 0.16 |
CYP3a4-sub | 0.466 |
CL | 11.526 |
T12 | 0.158 |
hERG | 0.015 |
Ames | 0.048 |
ROA | 0.045 |
SkinSen | 0.395 |
Carcinogencity | 0.116 |
EI | 0.99 |
Respiratory | 0.391 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.942591 |