Chemoinformaics analysis of Cyclobutane
Molecular Weight | 56.108 | nRot | 0 |
Heavy Atom Molecular Weight | 48.044 | nRig | 30 |
Exact Molecular Weight | 56.0626 | nRing | 1 |
Solubility: LogS | -5.158 | nHRing | 0 |
Solubility: LogP | 4.122 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 8 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 12.0143 |
nHD | 0 | BPOL | 8.02566 |
QED | 0.663 |
Synth | 2.755 |
Natural Product Likeliness | 0.974 |
NR-PPAR-gamma | 0.205 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.033 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -5.136 |
MDCK | 0.0000502 |
BBB | 0.046 |
PPB | 0.960109 |
VDSS | 0.631 |
FU | 0.00998391 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.159 |
CYP2c19-inh | 0.973 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.799 |
CYP2c9-sub | 0.883 |
CYP2d6-inh | 0.874 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.822 |
CYP3a4-sub | 0.08 |
CL | 17.482 |
T12 | 0.119 |
hERG | 0.051 |
Ames | 0.836 |
ROA | 0.066 |
SkinSen | 0.291 |
Carcinogencity | 0.937 |
EI | 0.305 |
Respiratory | 0.416 |
NR-Aromatase | 0.208 |
Antiviral | No |
Prediction | 0.957861 |