Chemoinformaics analysis of 2-Isopropyl-3-methoxypyrazine


Molecular Weight 152.197 nRot 2
Heavy Atom Molecular Weight 140.101 nRig 35
Exact Molecular Weight 152.095 nRing 1
Solubility: LogS -3.792 nHRing 1
Solubility: LogP 7.196 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 3 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 8 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 3 APOL 24.3635
nHD 0 BPOL 16.0545
QED 0.179
Synth 4.948
Natural Product Likeliness 2.862
NR-PPAR-gamma 0.984
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.114
Pgp-sub 0.001
HIA 0.04
CACO-2 -5.333
MDCK 0.0000178
BBB 0.261
PPB 1.0049
VDSS 0.798
FU 0.0208
CYP1A2-inh 0.007
CYP1A2-sub 0.354
CYP2c19-inh 0.052
CYP2c19-sub 0.807
CYP2c9-inh 0.107
CYP2c9-sub 0.97
CYP2d6-inh 0.076
CYP2d6-sub 0.416
CYP3a4-inh 0.149
CYP3a4-sub 0.327
CL 2.181
T12 0.024
hERG 0.01
Ames 0.014
ROA 0.106
SkinSen 0.026
Carcinogencity 0.045
EI 0.023
Respiratory 0.937
NR-Aromatase 0.857
Antiviral No
Prediction 0.898869