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


Molecular Weight 136.198 nRot 1
Heavy Atom Molecular Weight 124.102 nRig 1
Exact Molecular Weight 136.1 nRing 1
Solubility: LogS -6.259 nHRing 1
Solubility: LogP 8.389 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 0.274
Synth 1.665
Natural Product Likeliness 0.315
NR-PPAR-gamma 0.979
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0
HIA 0.005
CACO-2 -5.099
MDCK 0.0000174
BBB 0.017
PPB 0.991281
VDSS 0.887
FU 0.00821031
CYP1A2-inh 0.209
CYP1A2-sub 0.174
CYP2c19-inh 0.265
CYP2c19-sub 0.062
CYP2c9-inh 0.092
CYP2c9-sub 0.993
CYP2d6-inh 0.014
CYP2d6-sub 0.036
CYP3a4-inh 0.05
CYP3a4-sub 0.011
CL 2.523
T12 0.356
hERG 0.102
Ames 0.005
ROA 0.019
SkinSen 0.942
Carcinogencity 0.041
EI 0.95
Respiratory 0.891
NR-Aromatase 0.097
Antiviral No
Prediction 0.91396