Chemoinformaics analysis of 5-METHYL-2-PROPAN-2-YLCYCLOHEX-2-EN-1-ONE
Molecular Weight | 152.237 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 7 |
Exact Molecular Weight | 152.12 | nRing | 1 |
Solubility: LogS | -2.142 | nHRing | 0 |
Solubility: LogP | 2.402 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | 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 | 10 | 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 | 28.1707 |
nHD | 0 | BPOL | 16.9193 |
QED | 0.527 |
Synth | 4.044 |
Natural Product Likeliness | 2.004 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.298 |
MDCK | 0.0000266 |
BBB | 0.995 |
PPB | 0.773024 |
VDSS | 0.982 |
FU | 0.205301 |
CYP1A2-inh | 0.14 |
CYP1A2-sub | 0.675 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.887 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.21 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.576 |
CYP3a4-inh | 0.158 |
CYP3a4-sub | 0.361 |
CL | 15.67 |
T12 | 0.575 |
hERG | 0.004 |
Ames | 0.035 |
ROA | 0.126 |
SkinSen | 0.045 |
Carcinogencity | 0.129 |
EI | 0.745 |
Respiratory | 0.166 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.91333 |