Chemoinformaics analysis of 3-(4-METHYL-PHENYL)-PYRIDINE


Molecular Weight 169.227 nRot 1
Heavy Atom Molecular Weight 158.139 nRig 12
Exact Molecular Weight 169.089 nRing 2
Solubility: LogS -2.798 nHRing 1
Solubility: LogP 3.166 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
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 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 1 APOL 28.4747
nHD 0 BPOL 12.1753
QED 0.639
Synth 1.41
Natural Product Likeliness -1.185
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.034
HIA 0.003
CACO-2 -4.24
MDCK 0.0000313
BBB 0.877
PPB 0.901572
VDSS 2.167
FU 0.107769
CYP1A2-inh 0.992
CYP1A2-sub 0.688
CYP2c19-inh 0.936
CYP2c19-sub 0.261
CYP2c9-inh 0.533
CYP2c9-sub 0.82
CYP2d6-inh 0.335
CYP2d6-sub 0.892
CYP3a4-inh 0.913
CYP3a4-sub 0.447
CL 11.009
T12 0.495
hERG 0.134
Ames 0.416
ROA 0.61
SkinSen 0.856
Carcinogencity 0.333
EI 0.975
Respiratory 0.151
NR-Aromatase 0.662
Antiviral No
Prediction 0.666184