Chemoinformaics analysis of 3-Vinylpyridine


Molecular Weight 105.14 nRot 1
Heavy Atom Molecular Weight 98.084 nRig 7
Exact Molecular Weight 105.058 nRing 1
Solubility: LogS 0.103 nHRing 1
Solubility: LogP 1.55 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 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 7 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 17.4576
nHD 0 BPOL 8.16245
QED 0.53
Synth 2.168
Natural Product Likeliness -0.613
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.005
CACO-2 -4.217
MDCK 0.0000379
BBB 0.685
PPB 0.535956
VDSS 1.325
FU 0.521419
CYP1A2-inh 0.875
CYP1A2-sub 0.504
CYP2c19-inh 0.132
CYP2c19-sub 0.787
CYP2c9-inh 0.037
CYP2c9-sub 0.37
CYP2d6-inh 0.016
CYP2d6-sub 0.782
CYP3a4-inh 0.073
CYP3a4-sub 0.286
CL 12.879
T12 0.809
hERG 0.033
Ames 0.015
ROA 0.765
SkinSen 0.926
Carcinogencity 0.375
EI 0.991
Respiratory 0.788
NR-Aromatase 0.066
Antiviral No
Prediction 0.882779