Chemoinformaics analysis of 5-Ethyl-2-methylpyridine


Molecular Weight 121.183 nRot 1
Heavy Atom Molecular Weight 110.095 nRig 6
Exact Molecular Weight 121.089 nRing 1
Solubility: LogS -0.452 nHRing 1
Solubility: LogP 1.995 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 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 21.7947
nHD 0 BPOL 12.1753
QED 0.553
Synth 1.749
Natural Product Likeliness -1.262
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.003
CACO-2 -4.297
MDCK 0.0000307
BBB 0.983
PPB 0.634058
VDSS 1.854
FU 0.317886
CYP1A2-inh 0.787
CYP1A2-sub 0.945
CYP2c19-inh 0.283
CYP2c19-sub 0.874
CYP2c9-inh 0.044
CYP2c9-sub 0.479
CYP2d6-inh 0.284
CYP2d6-sub 0.779
CYP3a4-inh 0.026
CYP3a4-sub 0.385
CL 9.322
T12 0.557
hERG 0.038
Ames 0.012
ROA 0.285
SkinSen 0.443
Carcinogencity 0.414
EI 0.984
Respiratory 0.771
NR-Aromatase 0.007
Antiviral No
Prediction 0.911637