Chemoinformaics analysis of 2,6-Dimethylpyridine


Molecular Weight 107.156 nRot 0
Heavy Atom Molecular Weight 98.084 nRig 6
Exact Molecular Weight 107.074 nRing 1
Solubility: LogS 0.027 nHRing 1
Solubility: LogP 1.344 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 8 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 1 APOL 18.7911
nHD 0 BPOL 10.1689
QED 0.491
Synth 1.665
Natural Product Likeliness -1.139
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.005
HIA 0.003
CACO-2 -4.529
MDCK 0.0000365
BBB 0.94
PPB 0.566761
VDSS 0.818
FU 0.413837
CYP1A2-inh 0.674
CYP1A2-sub 0.861
CYP2c19-inh 0.054
CYP2c19-sub 0.631
CYP2c9-inh 0.009
CYP2c9-sub 0.125
CYP2d6-inh 0.254
CYP2d6-sub 0.785
CYP3a4-inh 0.02
CYP3a4-sub 0.382
CL 6.742
T12 0.447
hERG 0.026
Ames 0.078
ROA 0.91
SkinSen 0.586
Carcinogencity 0.679
EI 0.992
Respiratory 0.958
NR-Aromatase 0.003
Antiviral No
Prediction 0.911779