Chemoinformaics analysis of 4,4,6-TRIMETHYLCYCLOHEX-2-EN-1-ONE
Molecular Weight | 138.21 | nRot | 0 |
Heavy Atom Molecular Weight | 124.098 | nRig | 7 |
Exact Molecular Weight | 138.104 | nRing | 1 |
Solubility: LogS | -2.528 | nHRing | 0 |
Solubility: LogP | 2.574 | 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 | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 25.1671 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.501 |
Synth | 3.501 |
Natural Product Likeliness | 2.529 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.417 |
MDCK | 0.0000356 |
BBB | 0.908 |
PPB | 0.810107 |
VDSS | 1.3 |
FU | 0.250861 |
CYP1A2-inh | 0.242 |
CYP1A2-sub | 0.595 |
CYP2c19-inh | 0.226 |
CYP2c19-sub | 0.877 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.636 |
CYP2d6-inh | 0.241 |
CYP2d6-sub | 0.555 |
CYP3a4-inh | 0.085 |
CYP3a4-sub | 0.332 |
CL | 6.161 |
T12 | 0.512 |
hERG | 0.026 |
Ames | 0.081 |
ROA | 0.789 |
SkinSen | 0.762 |
Carcinogencity | 0.759 |
EI | 0.982 |
Respiratory | 0.941 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.953797 |