Chemoinformaics analysis of 2,3-Dimethylpyrazine


Molecular Weight 108.144 nRot 0
Heavy Atom Molecular Weight 100.08 nRig 6
Exact Molecular Weight 108.069 nRing 1
Solubility: LogS 0.847 nHRing 1
Solubility: LogP 0.715 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 2.271
Natural Product Likeliness -0.425
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.348
MDCK 0.0000344
BBB 0.766
PPB 0.244156
VDSS 1.621
FU 0.778189
CYP1A2-inh 0.101
CYP1A2-sub 0.492
CYP2c19-inh 0.028
CYP2c19-sub 0.69
CYP2c9-inh 0.003
CYP2c9-sub 0.506
CYP2d6-inh 0.006
CYP2d6-sub 0.776
CYP3a4-inh 0.009
CYP3a4-sub 0.218
CL 4.487
T12 0.371
hERG 0.011
Ames 0.087
ROA 0.309
SkinSen 0.9
Carcinogencity 0.334
EI 0.995
Respiratory 0.784
NR-Aromatase 0.022
Antiviral No
Prediction 0.905127