Chemoinformaics analysis of 2-Acetyl-3-methylpyrazine


Molecular Weight 136.154 nRot 1
Heavy Atom Molecular Weight 128.09 nRig 7
Exact Molecular Weight 136.064 nRing 1
Solubility: LogS 0.4 nHRing 1
Solubility: LogP 0.434 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 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 8 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 20.0263
nHD 0 BPOL 11.1737
QED 0.54
Synth 2.383
Natural Product Likeliness -0.387
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 -4.378
MDCK 0.0000381
BBB 0.851
PPB 0.306232
VDSS 1.49
FU 0.768716
CYP1A2-inh 0.351
CYP1A2-sub 0.709
CYP2c19-inh 0.046
CYP2c19-sub 0.695
CYP2c9-inh 0.007
CYP2c9-sub 0.567
CYP2d6-inh 0.003
CYP2d6-sub 0.606
CYP3a4-inh 0.007
CYP3a4-sub 0.242
CL 4.918
T12 0.408
hERG 0.011
Ames 0.085
ROA 0.632
SkinSen 0.86
Carcinogencity 0.236
EI 0.994
Respiratory 0.833
NR-Aromatase 0.015
Antiviral No
Prediction 0.879946