Chemoinformaics analysis of 2-METHOXY-3-METHYLPYRAZINE


Molecular Weight 124.143 nRot 1
Heavy Atom Molecular Weight 116.079 nRig 6
Exact Molecular Weight 124.064 nRing 1
Solubility: LogS 0.336 nHRing 1
Solubility: LogP 1.133 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 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 18.3563
nHD 0 BPOL 12.0417
QED 0.555
Synth 2.277
Natural Product Likeliness -0.919
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.366
MDCK 0.0000368
BBB 0.807
PPB 0.317832
VDSS 1.306
FU 0.66105
CYP1A2-inh 0.16
CYP1A2-sub 0.685
CYP2c19-inh 0.042
CYP2c19-sub 0.832
CYP2c9-inh 0.005
CYP2c9-sub 0.558
CYP2d6-inh 0.004
CYP2d6-sub 0.76
CYP3a4-inh 0.011
CYP3a4-sub 0.24
CL 8.385
T12 0.604
hERG 0.017
Ames 0.292
ROA 0.414
SkinSen 0.916
Carcinogencity 0.408
EI 0.986
Respiratory 0.881
NR-Aromatase 0.02
Antiviral No
Prediction 0.903293