Chemoinformaics analysis of 2,4-Dimethylpyridine


Molecular Weight 107.156 nRot 0
Heavy Atom Molecular Weight 98.084 nRig 6
Exact Molecular Weight 107.074 nRing 1
Solubility: LogS 0.352 nHRing 1
Solubility: LogP 1.364 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 1.807
Natural Product Likeliness -1.233
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.003
CACO-2 -4.271
MDCK 0.0000364
BBB 0.906
PPB 0.492372
VDSS 1.328
FU 0.53047
CYP1A2-inh 0.717
CYP1A2-sub 0.868
CYP2c19-inh 0.251
CYP2c19-sub 0.86
CYP2c9-inh 0.025
CYP2c9-sub 0.467
CYP2d6-inh 0.098
CYP2d6-sub 0.865
CYP3a4-inh 0.032
CYP3a4-sub 0.359
CL 6.025
T12 0.512
hERG 0.022
Ames 0.206
ROA 0.895
SkinSen 0.466
Carcinogencity 0.666
EI 0.994
Respiratory 0.925
NR-Aromatase 0.005
Antiviral No
Prediction 0.911779