Chemoinformaics analysis of 2,5-Dimethyl-3-(3-methylbutyl)pyrazine


Molecular Weight 178.279 nRot 3
Heavy Atom Molecular Weight 160.135 nRig 6
Exact Molecular Weight 178.147 nRing 1
Solubility: LogS -1.978 nHRing 1
Solubility: LogP 2.803 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 32.5723
nHD 0 BPOL 20.3377
QED 0.711
Synth 2.478
Natural Product Likeliness -0.317
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.007
CACO-2 -4.534
MDCK 0.0000304
BBB 0.989
PPB 0.594113
VDSS 1.432
FU 0.285224
CYP1A2-inh 0.405
CYP1A2-sub 0.901
CYP2c19-inh 0.051
CYP2c19-sub 0.899
CYP2c9-inh 0.056
CYP2c9-sub 0.56
CYP2d6-inh 0.081
CYP2d6-sub 0.788
CYP3a4-inh 0.044
CYP3a4-sub 0.37
CL 6.931
T12 0.401
hERG 0.032
Ames 0.01
ROA 0.466
SkinSen 0.385
Carcinogencity 0.363
EI 0.862
Respiratory 0.921
NR-Aromatase 0.006
Antiviral No
Prediction 0.758557