Chemoinformaics analysis of 2-alkyl-3-methoxypyrazines


Molecular Weight 138.17 nRot 2
Heavy Atom Molecular Weight 128.09 nRig 6
Exact Molecular Weight 138.079 nRing 1
Solubility: LogS -0.555 nHRing 1
Solubility: LogP 1.556 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 21.3599
nHD 0 BPOL 14.0481
QED 0.612
Synth 2.401
Natural Product Likeliness -0.904
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.004
CACO-2 -4.317
MDCK 0.000037
BBB 0.741
PPB 0.329381
VDSS 1.328
FU 0.578321
CYP1A2-inh 0.387
CYP1A2-sub 0.707
CYP2c19-inh 0.069
CYP2c19-sub 0.859
CYP2c9-inh 0.009
CYP2c9-sub 0.583
CYP2d6-inh 0.005
CYP2d6-sub 0.678
CYP3a4-inh 0.017
CYP3a4-sub 0.278
CL 8.09
T12 0.649
hERG 0.017
Ames 0.097
ROA 0.295
SkinSen 0.888
Carcinogencity 0.354
EI 0.949
Respiratory 0.898
NR-Aromatase 0.026
Antiviral No
Prediction 0.905072