Chemoinformaics analysis of Ethylcyclohexane
Molecular Weight | 112.216 | nRot | 1 |
Heavy Atom Molecular Weight | 96.088 | nRig | 1 |
Exact Molecular Weight | 112.125 | nRing | 1 |
Solubility: LogS | -8.908 | nHRing | 0 |
Solubility: LogP | 19.337 | 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 | 0.047 |
Synth | 2.151 |
Natural Product Likeliness | 0.078 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -5.769 |
MDCK | 0.00000025 |
BBB | 0 |
PPB | 1.09856 |
VDSS | 6.453 |
FU | 0.00263876 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.071 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.002 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.002 |
CL | 4.222 |
T12 | 0.001 |
hERG | 0.658 |
Ames | 0.006 |
ROA | 0.002 |
SkinSen | 0.994 |
Carcinogencity | 0.006 |
EI | 0.911 |
Respiratory | 0.173 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.934681 |