Chemoinformaics analysis of Nitroblue Tetrazolium Chlorides
Molecular Weight | 817.65 | nRot | 11 |
Heavy Atom Molecular Weight | 787.41 | nRig | 48 |
Exact Molecular Weight | 816.173 | nRing | 8 |
Solubility: LogS | -9.212 | nHRing | 2 |
Solubility: LogP | 8.424 | No. of Aliphatic Rings | 0 |
Acid Count | 6 | No. of Aromatic Rings | 8 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 58 | No. of Aromatic Carbocycles | 6 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 40 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 10 | No. of Arom Atom | 46 |
No. of Oxygen atom | 6 | No. of Arom Bond | 46 |
nHA | 12 | APOL | 106.976 |
nHD | 0 | BPOL | 40.4602 |
QED | 0.084 |
Synth | 3.428 |
Natural Product Likeliness | -0.43 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.971 |
HIA | 0.09 |
CACO-2 | -5.241 |
MDCK | 0.0000928 |
BBB | 0.043 |
PPB | 1.02346 |
VDSS | 0.734 |
FU | 0.00454866 |
CYP1A2-inh | 0.327 |
CYP1A2-sub | 0.129 |
CYP2c19-inh | 0.617 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.933 |
CYP2c9-sub | 0.953 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.315 |
CYP3a4-inh | 0.666 |
CYP3a4-sub | 0.915 |
CL | 5.202 |
T12 | 0.002 |
hERG | 0.339 |
Ames | 0.112 |
ROA | 0.148 |
SkinSen | 0.375 |
Carcinogencity | 0.499 |
EI | 0.863 |
Respiratory | 0.162 |
NR-Aromatase | 0.456 |
Antiviral | Yes |
Prediction | 0.644694 |