Chemoinformaics analysis of  N-Methyl-L-Anatabine


Molecular Weight 160.22 nRot 1
Heavy Atom Molecular Weight 148.124 nRig 12
Exact Molecular Weight 160.1 nRing 2
Solubility: LogS 0.438 nHRing 2
Solubility: LogP 0.964 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 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 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 26.9015
nHD 1 BPOL 13.7485
QED 0.632
Synth 3.31
Natural Product Likeliness 0.467
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.008
HIA 0.011
CACO-2 -4.309
MDCK 0.00000521
BBB 0.927
PPB 0.17719
VDSS 2.724
FU 0.815203
CYP1A2-inh 0.131
CYP1A2-sub 0.751
CYP2c19-inh 0.173
CYP2c19-sub 0.775
CYP2c9-inh 0.015
CYP2c9-sub 0.765
CYP2d6-inh 0.178
CYP2d6-sub 0.882
CYP3a4-inh 0.318
CYP3a4-sub 0.295
CL 10.986
T12 0.559
hERG 0.029
Ames 0.013
ROA 0.743
SkinSen 0.889
Carcinogencity 0.283
EI 0.022
Respiratory 0.8
NR-Aromatase 0.008
Antiviral No
Prediction 0.879865