Chemoinformaics analysis of 2-METHYL-5-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 -2.393 nHRing 1
Solubility: LogP 2.955 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 1.447
Natural Product Likeliness -1.069
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.018
HIA 0.003
CACO-2 -4.422
MDCK 0.0000268
BBB 0.747
PPB 0.932163
VDSS 1.35
FU 0.0783289
CYP1A2-inh 0.984
CYP1A2-sub 0.877
CYP2c19-inh 0.659
CYP2c19-sub 0.216
CYP2c9-inh 0.146
CYP2c9-sub 0.6
CYP2d6-inh 0.03
CYP2d6-sub 0.859
CYP3a4-inh 0.036
CYP3a4-sub 0.333
CL 6.29
T12 0.316
hERG 0.093
Ames 0.652
ROA 0.501
SkinSen 0.327
Carcinogencity 0.473
EI 0.955
Respiratory 0.376
NR-Aromatase 0.018
Antiviral No
Prediction 0.666184