Chemoinformaics analysis of 2,5-Dimethyl-3-(1-propenyl)pyrazine


Molecular Weight 148.209 nRot 1
Heavy Atom Molecular Weight 136.113 nRig 11
Exact Molecular Weight 148.1 nRing 1
Solubility: LogS -5.265 nHRing 1
Solubility: LogP 4.387 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 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 9 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 25.2315
nHD 0 BPOL 14.3185
QED 0.669
Synth 4.441
Natural Product Likeliness 2.563
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.383
MDCK 0.0000166
BBB 0.964
PPB 0.920391
VDSS 1.49
FU 0.0605263
CYP1A2-inh 0.171
CYP1A2-sub 0.696
CYP2c19-inh 0.088
CYP2c19-sub 0.936
CYP2c9-inh 0.233
CYP2c9-sub 0.571
CYP2d6-inh 0.015
CYP2d6-sub 0.659
CYP3a4-inh 0.198
CYP3a4-sub 0.515
CL 9.579
T12 0.063
hERG 0.011
Ames 0.024
ROA 0.21
SkinSen 0.035
Carcinogencity 0.196
EI 0.107
Respiratory 0.521
NR-Aromatase 0.016
Antiviral No
Prediction 0.909522