Chemoinformaics analysis of 2,2,4,4-TETRAMETHYL-6-(2-METHYLPROPANOYL)CYCLOHEXANE-1,3,5-TRIONE
Molecular Weight | 252.31 | nRot | 2 |
Heavy Atom Molecular Weight | 232.15 | nRig | 26 |
Exact Molecular Weight | 252.136 | nRing | 1 |
Solubility: LogS | -4.604 | nHRing | 0 |
Solubility: LogP | 6.103 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 39.9239 |
nHD | 0 | BPOL | 23.5361 |
QED | 0.419 |
Synth | 4.852 |
Natural Product Likeliness | 3.255 |
NR-PPAR-gamma | 0.535 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.209 |
Pgp-sub | 0 |
HIA | 0.018 |
CACO-2 | -5.165 |
MDCK | 0.00000828 |
BBB | 0.258 |
PPB | 0.959898 |
VDSS | 1.739 |
FU | 0.0169584 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.431 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.094 |
CYP2c9-sub | 0.146 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.4 |
CYP3a4-inh | 0.349 |
CYP3a4-sub | 0.837 |
CL | 12.587 |
T12 | 0.019 |
hERG | 0.005 |
Ames | 0.036 |
ROA | 0.035 |
SkinSen | 0.17 |
Carcinogencity | 0.012 |
EI | 0.289 |
Respiratory | 0.908 |
NR-Aromatase | 0.553 |
Antiviral | Yes |
Prediction | 0.829601 |