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


Molecular Weight 136.198 nRot 1
Heavy Atom Molecular Weight 124.102 nRig 1
Exact Molecular Weight 136.1 nRing 1
Solubility: LogS -8.1 nHRing 1
Solubility: LogP 14.243 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 0.065
Synth 1.932
Natural Product Likeliness 0.105
NR-PPAR-gamma 0.029
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.376
MDCK 0.00000206
BBB 0.001
PPB 1.0104
VDSS 4.599
FU 0.00656452
CYP1A2-inh 0.025
CYP1A2-sub 0.111
CYP2c19-inh 0.094
CYP2c19-sub 0.043
CYP2c9-inh 0.014
CYP2c9-sub 0.973
CYP2d6-inh 0.03
CYP2d6-sub 0.007
CYP3a4-inh 0.143
CYP3a4-sub 0.01
CL 4.64
T12 0.01
hERG 0.656
Ames 0.005
ROA 0.007
SkinSen 0.985
Carcinogencity 0.017
EI 0.914
Respiratory 0.462
NR-Aromatase 0.059
Antiviral No
Prediction 0.91496