Chemoinformaics analysis of 1-Ethyl-2-methylcyclopentene
Molecular Weight | 110.2 | nRot | 1 |
Heavy Atom Molecular Weight | 96.088 | nRig | 5 |
Exact Molecular Weight | 110.11 | nRing | 1 |
Solubility: LogS | -2.91 | nHRing | 0 |
Solubility: LogP | 3.163 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 22 | 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 | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 22.6951 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.455 |
Synth | 2.828 |
Natural Product Likeliness | 0.868 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.011 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.355 |
MDCK | 0.0000204 |
BBB | 0.795 |
PPB | 0.949496 |
VDSS | 4.932 |
FU | 0.0265805 |
CYP1A2-inh | 0.922 |
CYP1A2-sub | 0.675 |
CYP2c19-inh | 0.269 |
CYP2c19-sub | 0.482 |
CYP2c9-inh | 0.193 |
CYP2c9-sub | 0.748 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.401 |
CYP3a4-inh | 0.033 |
CYP3a4-sub | 0.207 |
CL | 11.139 |
T12 | 0.514 |
hERG | 0.021 |
Ames | 0.005 |
ROA | 0.03 |
SkinSen | 0.398 |
Carcinogencity | 0.463 |
EI | 0.969 |
Respiratory | 0.064 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.955914 |