Chemoinformaics analysis of Cyclobutanone
Molecular Weight | 70.091 | nRot | 0 |
Heavy Atom Molecular Weight | 64.043 | nRig | 5 |
Exact Molecular Weight | 70.0419 | nRing | 1 |
Solubility: LogS | 0.451 | nHRing | 0 |
Solubility: LogP | -0.075 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 11 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | 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 | 11.4828 |
nHD | 0 | BPOL | 6.88724 |
QED | 0.411 |
Synth | 1.69 |
Natural Product Likeliness | 0.5 |
NR-PPAR-gamma | 0.684 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.033 |
HIA | 0.006 |
CACO-2 | -4.336 |
MDCK | 0.0000286 |
BBB | 0.986 |
PPB | 0.309017 |
VDSS | 0.725 |
FU | 0.807436 |
CYP1A2-inh | 0.109 |
CYP1A2-sub | 0.707 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.292 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.557 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.838 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.196 |
CL | 7.25 |
T12 | 0.884 |
hERG | 0.014 |
Ames | 0.541 |
ROA | 0.058 |
SkinSen | 0.166 |
Carcinogencity | 0.101 |
EI | 0.988 |
Respiratory | 0.154 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.960361 |