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