Chemoinformaics analysis of 2-(2-Butynyl)cyclohexanone
Molecular Weight | 150.221 | nRot | 1 |
Heavy Atom Molecular Weight | 136.109 | nRig | 8 |
Exact Molecular Weight | 150.104 | nRing | 1 |
Solubility: LogS | -2.176 | nHRing | 0 |
Solubility: LogP | 1.877 | 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 | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 26.8371 |
nHD | 0 | BPOL | 14.9129 |
QED | 0.523 |
Synth | 3.402 |
Natural Product Likeliness | 0.827 |
NR-PPAR-gamma | 0.568 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.052 |
Pgp-sub | 0 |
HIA | 0.016 |
CACO-2 | -4.483 |
MDCK | 0.0000184 |
BBB | 0.822 |
PPB | 0.671168 |
VDSS | 0.749 |
FU | 0.110034 |
CYP1A2-inh | 0.925 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.943 |
CYP2c19-sub | 0.678 |
CYP2c9-inh | 0.637 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.854 |
CYP3a4-inh | 0.162 |
CYP3a4-sub | 0.232 |
CL | 9.543 |
T12 | 0.897 |
hERG | 0.022 |
Ames | 0.118 |
ROA | 0.232 |
SkinSen | 0.574 |
Carcinogencity | 0.722 |
EI | 0.972 |
Respiratory | 0.305 |
NR-Aromatase | 0.025 |
Antiviral | No |
Prediction | 0.951788 |