Chemoinformaics analysis of 2-Ethyl-5-methylpyrazine


Molecular Weight 122.171 nRot 1
Heavy Atom Molecular Weight 112.091 nRig 1
Exact Molecular Weight 122.084 nRing 1
Solubility: LogS -7.381 nHRing 1
Solubility: LogP 11.788 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 0.127
Synth 1.686
Natural Product Likeliness 0.273
NR-PPAR-gamma 0.657
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.252
MDCK 0.00000399
BBB 0.004
PPB 0.979803
VDSS 3.344
FU 0.0072101
CYP1A2-inh 0.041
CYP1A2-sub 0.143
CYP2c19-inh 0.11
CYP2c19-sub 0.047
CYP2c9-inh 0.027
CYP2c9-sub 0.976
CYP2d6-inh 0.057
CYP2d6-sub 0.032
CYP3a4-inh 0.174
CYP3a4-sub 0.015
CL 4.706
T12 0.051
hERG 0.53
Ames 0.005
ROA 0.012
SkinSen 0.96
Carcinogencity 0.019
EI 0.911
Respiratory 0.844
NR-Aromatase 0.073
Antiviral No
Prediction 0.904905