Chemoinformaics analysis of cis-2,6-Dimethyl-1-methylenecyclohexane
Molecular Weight | 124.227 | nRot | 0 |
Heavy Atom Molecular Weight | 108.099 | nRig | 7 |
Exact Molecular Weight | 124.125 | nRing | 1 |
Solubility: LogS | -3.375 | nHRing | 0 |
Solubility: LogP | 3.223 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 25 | 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 | 16 | 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 | 25.6987 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.435 |
Synth | 3.602 |
Natural Product Likeliness | 1.494 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.379 |
MDCK | 0.0000218 |
BBB | 0.926 |
PPB | 0.793506 |
VDSS | 2.345 |
FU | 0.244096 |
CYP1A2-inh | 0.881 |
CYP1A2-sub | 0.461 |
CYP2c19-inh | 0.184 |
CYP2c19-sub | 0.833 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.26 |
CYP2d6-inh | 0.07 |
CYP2d6-sub | 0.414 |
CYP3a4-inh | 0.165 |
CYP3a4-sub | 0.31 |
CL | 8.181 |
T12 | 0.252 |
hERG | 0.013 |
Ames | 0.011 |
ROA | 0.236 |
SkinSen | 0.183 |
Carcinogencity | 0.661 |
EI | 0.989 |
Respiratory | 0.94 |
NR-Aromatase | 0.089 |
Antiviral | No |
Prediction | 0.954238 |