Chemoinformaics analysis of 2-Ethyl-6-methylpyrazine


Molecular Weight 122.171 nRot 1
Heavy Atom Molecular Weight 112.091 nRig 1
Exact Molecular Weight 122.084 nRing 1
Solubility: LogS -6.476 nHRing 1
Solubility: LogP 7.363 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 0.232
Synth 1.822
Natural Product Likeliness 0.73
NR-PPAR-gamma 0.527
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.917
MDCK 0.0000109
BBB 0.61
PPB 0.952923
VDSS 3.62
FU 0.013835
CYP1A2-inh 0.176
CYP1A2-sub 0.187
CYP2c19-inh 0.337
CYP2c19-sub 0.06
CYP2c9-inh 0.106
CYP2c9-sub 0.946
CYP2d6-inh 0.412
CYP2d6-sub 0.086
CYP3a4-inh 0.225
CYP3a4-sub 0.037
CL 3.669
T12 0.107
hERG 0.416
Ames 0.018
ROA 0.016
SkinSen 0.978
Carcinogencity 0.096
EI 0.937
Respiratory 0.963
NR-Aromatase 0.155
Antiviral No
Prediction 0.906072