Chemoinformaics analysis of 2,3,5,6-TETRAMETHYLPYRAZINE


Molecular Weight 136.198 nRot 0
Heavy Atom Molecular Weight 124.102 nRig 6
Exact Molecular Weight 136.1 nRing 1
Solubility: LogS -0.926 nHRing 1
Solubility: LogP 1.336 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 23.5615
nHD 0 BPOL 14.3185
QED 0.542
Synth 1.967
Natural Product Likeliness -0.451
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.011
CACO-2 -4.845
MDCK 0.0000242
BBB 0.975
PPB 0.603612
VDSS 1.392
FU 0.470934
CYP1A2-inh 0.386
CYP1A2-sub 0.905
CYP2c19-inh 0.018
CYP2c19-sub 0.497
CYP2c9-inh 0.001
CYP2c9-sub 0.087
CYP2d6-inh 0.151
CYP2d6-sub 0.846
CYP3a4-inh 0.013
CYP3a4-sub 0.558
CL 6.038
T12 0.266
hERG 0.014
Ames 0.126
ROA 0.436
SkinSen 0.296
Carcinogencity 0.883
EI 0.991
Respiratory 0.56
NR-Aromatase 0.007
Antiviral No
Prediction 0.90796