Chemoinformaics analysis of 5-HEXYL-2-METHYL-PYRIDINE


Molecular Weight 177.291 nRot 5
Heavy Atom Molecular Weight 158.139 nRig 6
Exact Molecular Weight 177.152 nRing 1
Solubility: LogS -2.917 nHRing 1
Solubility: LogP 4.094 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 33.8091
nHD 0 BPOL 20.2009
QED 0.627
Synth 1.723
Natural Product Likeliness -0.37
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.449
MDCK 0.0000171
BBB 0.959
PPB 0.915555
VDSS 1.781
FU 0.0590615
CYP1A2-inh 0.892
CYP1A2-sub 0.911
CYP2c19-inh 0.671
CYP2c19-sub 0.673
CYP2c9-inh 0.404
CYP2c9-sub 0.777
CYP2d6-inh 0.407
CYP2d6-sub 0.716
CYP3a4-inh 0.177
CYP3a4-sub 0.238
CL 5.98
T12 0.314
hERG 0.082
Ames 0.008
ROA 0.091
SkinSen 0.833
Carcinogencity 0.09
EI 0.972
Respiratory 0.869
NR-Aromatase 0.046
Antiviral No
Prediction 0.661653