Chemoinformaics analysis of 1,1-Dimethylcyclohexane
Molecular Weight | 112.216 | nRot | 0 |
Heavy Atom Molecular Weight | 96.088 | nRig | 22 |
Exact Molecular Weight | 112.125 | nRing | 1 |
Solubility: LogS | -4.152 | nHRing | 0 |
Solubility: LogP | 2.996 | 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 | 0.736 |
Synth | 2.663 |
Natural Product Likeliness | 1.568 |
NR-PPAR-gamma | 0.912 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.825 |
MDCK | 0.0000233 |
BBB | 0.004 |
PPB | 0.911173 |
VDSS | 0.767 |
FU | 0.125355 |
CYP1A2-inh | 0.903 |
CYP1A2-sub | 0.785 |
CYP2c19-inh | 0.807 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.819 |
CYP2c9-sub | 0.827 |
CYP2d6-inh | 0.69 |
CYP2d6-sub | 0.759 |
CYP3a4-inh | 0.752 |
CYP3a4-sub | 0.148 |
CL | 8.543 |
T12 | 0.582 |
hERG | 0.038 |
Ames | 0.58 |
ROA | 0.205 |
SkinSen | 0.253 |
Carcinogencity | 0.714 |
EI | 0.854 |
Respiratory | 0.19 |
NR-Aromatase | 0.737 |
Antiviral | No |
Prediction | 0.954681 |