Chemoinformaics analysis of 2,6-Diethylpyrazine


Molecular Weight 136.198 nRot 2
Heavy Atom Molecular Weight 124.102 nRig 1
Exact Molecular Weight 136.1 nRing 1
Solubility: LogS -8.305 nHRing 1
Solubility: LogP 15.44 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 0.067
Synth 1.697
Natural Product Likeliness 0.368
NR-PPAR-gamma 0.043
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.005
CACO-2 -5.451
MDCK 0.00000194
BBB 0.001
PPB 1.05927
VDSS 6.585
FU 0.00588651
CYP1A2-inh 0.021
CYP1A2-sub 0.103
CYP2c19-inh 0.084
CYP2c19-sub 0.044
CYP2c9-inh 0.01
CYP2c9-sub 0.985
CYP2d6-inh 0.012
CYP2d6-sub 0.013
CYP3a4-inh 0.114
CYP3a4-sub 0.006
CL 4.109
T12 0.002
hERG 0.322
Ames 0.007
ROA 0.005
SkinSen 0.989
Carcinogencity 0.013
EI 0.923
Respiratory 0.06
NR-Aromatase 0.093
Antiviral No
Prediction 0.91996