Chemoinformaics analysis of 3-Ethyl-2,5-dimethylpyrazine


Molecular Weight 136.198 nRot 1
Heavy Atom Molecular Weight 124.102 nRig 0
Exact Molecular Weight 136.1 nRing 1
Solubility: LogS -7.327 nHRing 1
Solubility: LogP 9.64 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 0.252
Synth 1.068
Natural Product Likeliness 0.129
NR-PPAR-gamma 0.075
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -4.92
MDCK 0.00000671
BBB 0.049
PPB 0.984199
VDSS 4.189
FU 0.013967
CYP1A2-inh 0.137
CYP1A2-sub 0.173
CYP2c19-inh 0.286
CYP2c19-sub 0.064
CYP2c9-inh 0.07
CYP2c9-sub 0.956
CYP2d6-inh 0.269
CYP2d6-sub 0.043
CYP3a4-inh 0.182
CYP3a4-sub 0.034
CL 4.467
T12 0.04
hERG 0.279
Ames 0.007
ROA 0.028
SkinSen 0.96
Carcinogencity 0.029
EI 0.933
Respiratory 0.443
NR-Aromatase 0.066
Antiviral No
Prediction 0.91396