Chemoinformaics analysis of 1,2(Beta-Pyridyl)Piperidine-Anabasine


Molecular Weight 162.236 nRot 1
Heavy Atom Molecular Weight 148.124 nRig 12
Exact Molecular Weight 162.116 nRing 2
Solubility: LogS 0.344 nHRing 2
Solubility: LogP 0.941 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 28.2351
nHD 1 BPOL 15.7549
QED 0.682
Synth 2.659
Natural Product Likeliness -0.086
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.007
HIA 0.01
CACO-2 -4.464
MDCK 0.00000963
BBB 0.804
PPB 0.149665
VDSS 2.568
FU 0.814198
CYP1A2-inh 0.101
CYP1A2-sub 0.781
CYP2c19-inh 0.188
CYP2c19-sub 0.862
CYP2c9-inh 0.014
CYP2c9-sub 0.453
CYP2d6-inh 0.138
CYP2d6-sub 0.89
CYP3a4-inh 0.362
CYP3a4-sub 0.459
CL 8.358
T12 0.412
hERG 0.054
Ames 0.014
ROA 0.909
SkinSen 0.912
Carcinogencity 0.081
EI 0.046
Respiratory 0.949
NR-Aromatase 0.518
Antiviral No
Prediction 0.867391