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


Molecular Weight 148.209 nRot 1
Heavy Atom Molecular Weight 136.113 nRig 7
Exact Molecular Weight 148.1 nRing 1
Solubility: LogS -4.268 nHRing 1
Solubility: LogP 3.418 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 0.622
Synth 2.88
Natural Product Likeliness -0.162
NR-PPAR-gamma 0.104
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.366
Pgp-sub 0
HIA 0.004
CACO-2 -4.371
MDCK 0.0000404
BBB 0.996
PPB 0.933073
VDSS 1.434
FU 0.118777
CYP1A2-inh 0.772
CYP1A2-sub 0.872
CYP2c19-inh 0.834
CYP2c19-sub 0.85
CYP2c9-inh 0.85
CYP2c9-sub 0.685
CYP2d6-inh 0.004
CYP2d6-sub 0.379
CYP3a4-inh 0.18
CYP3a4-sub 0.908
CL 2.122
T12 0.071
hERG 0.051
Ames 0.385
ROA 0.55
SkinSen 0.813
Carcinogencity 0.382
EI 0.945
Respiratory 0.33
NR-Aromatase 0.828
Antiviral No
Prediction 0.909522