Chemoinformaics analysis of 2-sec-Butyl-3-methoxypyrazine


Molecular Weight 166.224 nRot 3
Heavy Atom Molecular Weight 152.112 nRig 2
Exact Molecular Weight 166.111 nRing 1
Solubility: LogS -6.635 nHRing 1
Solubility: LogP 8.76 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 27.3671
nHD 0 BPOL 18.0609
QED 0.126
Synth 2.004
Natural Product Likeliness 0.266
NR-PPAR-gamma 0.842
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.991
MDCK 0.0000101
BBB 0.021
PPB 0.961616
VDSS 1.539
FU 0.00967048
CYP1A2-inh 0.097
CYP1A2-sub 0.169
CYP2c19-inh 0.22
CYP2c19-sub 0.049
CYP2c9-inh 0.101
CYP2c9-sub 0.958
CYP2d6-inh 0.123
CYP2d6-sub 0.041
CYP3a4-inh 0.33
CYP3a4-sub 0.037
CL 5.012
T12 0.345
hERG 0.363
Ames 0.005
ROA 0.014
SkinSen 0.95
Carcinogencity 0.039
EI 0.912
Respiratory 0.912
NR-Aromatase 0.075
Antiviral No
Prediction 0.883132