Chemoinformaics analysis of  N-Methyl-L-Anabasine


Molecular Weight 176.263 nRot 1
Heavy Atom Molecular Weight 160.135 nRig 12
Exact Molecular Weight 176.131 nRing 2
Solubility: LogS 0.33 nHRing 2
Solubility: LogP 1.343 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 11 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 31.2387
nHD 0 BPOL 18.9013
QED 0.652
Synth 2.468
Natural Product Likeliness -0.414
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.005
CACO-2 -4.289
MDCK 0.000015
BBB 0.964
PPB 0.220532
VDSS 2.666
FU 0.735354
CYP1A2-inh 0.167
CYP1A2-sub 0.921
CYP2c19-inh 0.165
CYP2c19-sub 0.955
CYP2c9-inh 0.021
CYP2c9-sub 0.498
CYP2d6-inh 0.3
CYP2d6-sub 0.901
CYP3a4-inh 0.338
CYP3a4-sub 0.721
CL 14.764
T12 0.636
hERG 0.056
Ames 0.014
ROA 0.895
SkinSen 0.924
Carcinogencity 0.194
EI 0.055
Respiratory 0.969
NR-Aromatase 0.024
Antiviral No
Prediction 0.718491