Chemoinformaics analysis of Calcium glubionate
Molecular Weight | 610.528 | nRot | 13 |
Heavy Atom Molecular Weight | 576.256 | nRig | 7 |
Exact Molecular Weight | 610.127 | nRing | 1 |
Solubility: LogS | 0.254 | nHRing | 1 |
Solubility: LogP | -2.912 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 91.571 |
nHD | 13 | BPOL | 39.317 |
QED | 0.19 |
Synth | 4.903 |
Natural Product Likeliness | 1.676 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.961 |
HIA | 0.857 |
CACO-2 | -6.11 |
MDCK | 0.000238801 |
BBB | 0.31 |
PPB | 0.156839 |
VDSS | 0.29 |
FU | 0.690736 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.073 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.001 |
CL | 1.023 |
T12 | 0.872 |
hERG | 0.217 |
Ames | 0.108 |
ROA | 0.013 |
SkinSen | 0.054 |
Carcinogencity | 0.003 |
EI | 0.016 |
Respiratory | 0.009 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.787024 |