Chemoinformaics analysis of 2,5-Dimethylpyrazine


Molecular Weight 108.144 nRot 0
Heavy Atom Molecular Weight 100.08 nRig 6
Exact Molecular Weight 108.069 nRing 1
Solubility: LogS 0.913 nHRing 1
Solubility: LogP 0.579 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 17.5543
nHD 0 BPOL 10.3057
QED 0.497
Synth 2.073
Natural Product Likeliness -0.948
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.477
MDCK 0.0000303
BBB 0.719
PPB 0.402986
VDSS 1.702
FU 0.681458
CYP1A2-inh 0.301
CYP1A2-sub 0.747
CYP2c19-inh 0.026
CYP2c19-sub 0.72
CYP2c9-inh 0.003
CYP2c9-sub 0.441
CYP2d6-inh 0.006
CYP2d6-sub 0.822
CYP3a4-inh 0.008
CYP3a4-sub 0.265
CL 7.66
T12 0.383
hERG 0.011
Ames 0.025
ROA 0.166
SkinSen 0.832
Carcinogencity 0.631
EI 0.991
Respiratory 0.732
NR-Aromatase 0.006
Antiviral No
Prediction 0.906127