Chemoinformaics analysis of Alloxan
Molecular Weight | 142.07 | nRot | 0 |
Heavy Atom Molecular Weight | 140.054 | nRig | 10 |
Exact Molecular Weight | 142.001 | nRing | 1 |
Solubility: LogS | -1.365 | nHRing | 1 |
Solubility: LogP | -1.16 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 2 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 4 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 13.4216 |
nHD | 2 | BPOL | 6.61841 |
QED | 0.38 |
Synth | 2.545 |
Natural Product Likeliness | 0.016 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.096 |
HIA | 0.013 |
CACO-2 | -5.41 |
MDCK | 0.0000174 |
BBB | 0.996 |
PPB | 0.159867 |
VDSS | 0.219 |
FU | 0.729937 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.06 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.548 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.044 |
CL | 2.171 |
T12 | 0.742 |
hERG | 0.033 |
Ames | 0.298 |
ROA | 0.016 |
SkinSen | 0.847 |
Carcinogencity | 0.008 |
EI | 0.859 |
Respiratory | 0.202 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.871667 |