Chemoinformaics analysis of 2,3,5-Trimethylpyrazine


Molecular Weight 122.171 nRot 0
Heavy Atom Molecular Weight 112.091 nRig 6
Exact Molecular Weight 122.084 nRing 1
Solubility: LogS 0.191 nHRing 1
Solubility: LogP 0.964 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 20.5579
nHD 0 BPOL 12.3121
QED 0.519
Synth 2.23
Natural Product Likeliness -1.059
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.006
CACO-2 -4.632
MDCK 0.0000277
BBB 0.967
PPB 0.491149
VDSS 1.488
FU 0.594979
CYP1A2-inh 0.408
CYP1A2-sub 0.86
CYP2c19-inh 0.022
CYP2c19-sub 0.681
CYP2c9-inh 0.002
CYP2c9-sub 0.238
CYP2d6-inh 0.023
CYP2d6-sub 0.809
CYP3a4-inh 0.009
CYP3a4-sub 0.438
CL 7.265
T12 0.346
hERG 0.016
Ames 0.022
ROA 0.615
SkinSen 0.624
Carcinogencity 0.788
EI 0.988
Respiratory 0.906
NR-Aromatase 0.006
Antiviral No
Prediction 0.902072