Chemoinformaics analysis of Cyclohexene, 4-propyl-
Molecular Weight | 124.227 | nRot | 2 |
Heavy Atom Molecular Weight | 108.099 | nRig | 6 |
Exact Molecular Weight | 124.125 | nRing | 1 |
Solubility: LogS | -3.976 | nHRing | 0 |
Solubility: LogP | 4.158 | 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 | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 25.6987 |
nHD | 0 | BPOL | 16.0513 |
QED | 0.496 |
Synth | 2.893 |
Natural Product Likeliness | 0.727 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.003 |
CACO-2 | -4.294 |
MDCK | 0.0000251 |
BBB | 0.859 |
PPB | 0.947972 |
VDSS | 2.826 |
FU | 0.0740083 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.512 |
CYP2c19-inh | 0.373 |
CYP2c19-sub | 0.543 |
CYP2c9-inh | 0.167 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.093 |
CYP2d6-sub | 0.739 |
CYP3a4-inh | 0.124 |
CYP3a4-sub | 0.126 |
CL | 10.495 |
T12 | 0.358 |
hERG | 0.025 |
Ames | 0.012 |
ROA | 0.011 |
SkinSen | 0.948 |
Carcinogencity | 0.553 |
EI | 0.992 |
Respiratory | 0.197 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.934238 |