Chemoinformaics analysis of 3-METHOXY-2,5-DIMETHYLPYRAZINE


Molecular Weight 138.17 nRot 1
Heavy Atom Molecular Weight 128.09 nRig 6
Exact Molecular Weight 138.079 nRing 1
Solubility: LogS -0.603 nHRing 1
Solubility: LogP 1.542 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 0.583
Synth 2.348
Natural Product Likeliness -1.292
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.006
CACO-2 -4.554
MDCK 0.0000334
BBB 0.949
PPB 0.661968
VDSS 1.145
FU 0.286442
CYP1A2-inh 0.712
CYP1A2-sub 0.866
CYP2c19-inh 0.026
CYP2c19-sub 0.86
CYP2c9-inh 0.003
CYP2c9-sub 0.408
CYP2d6-inh 0.009
CYP2d6-sub 0.856
CYP3a4-inh 0.017
CYP3a4-sub 0.466
CL 9.971
T12 0.493
hERG 0.02
Ames 0.037
ROA 0.308
SkinSen 0.655
Carcinogencity 0.443
EI 0.971
Respiratory 0.487
NR-Aromatase 0.008
Antiviral No
Prediction 0.901072