Chemoinformaics analysis of Cyclohexanone
Molecular Weight | 98.145 | nRot | 0 |
Heavy Atom Molecular Weight | 88.065 | nRig | 7 |
Exact Molecular Weight | 98.0732 | nRing | 1 |
Solubility: LogS | -0.199 | nHRing | 0 |
Solubility: LogP | 0.828 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 17.4899 |
nHD | 0 | BPOL | 10.9001 |
QED | 0.449 |
Synth | 2.008 |
Natural Product Likeliness | 0.561 |
NR-PPAR-gamma | 0.863 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.14 |
Pgp-sub | 0.007 |
HIA | 0.005 |
CACO-2 | -4.44 |
MDCK | 0.0000263 |
BBB | 0.996 |
PPB | 0.361209 |
VDSS | 0.727 |
FU | 0.66191 |
CYP1A2-inh | 0.33 |
CYP1A2-sub | 0.839 |
CYP2c19-inh | 0.074 |
CYP2c19-sub | 0.329 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.768 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.796 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.156 |
CL | 7.471 |
T12 | 0.884 |
hERG | 0.017 |
Ames | 0.319 |
ROA | 0.077 |
SkinSen | 0.231 |
Carcinogencity | 0.162 |
EI | 0.986 |
Respiratory | 0.258 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.950276 |