Chemoinformaics analysis of  N-Methyl-Laurotetanine


Molecular Weight 341.407 nRot 3
Heavy Atom Molecular Weight 318.223 nRig 20
Exact Molecular Weight 341.163 nRing 4
Solubility: LogS -1.973 nHRing 1
Solubility: LogP 2.396 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 48 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 53.0442
nHD 1 BPOL 29.9918
QED 0.929
Synth 3.046
Natural Product Likeliness 1.548
NR-PPAR-gamma 0.02
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.072
Pgp-sub 0.641
HIA 0.004
CACO-2 -4.726
MDCK 0.0000161
BBB 0.98
PPB 0.809602
VDSS 1.712
FU 0.14478
CYP1A2-inh 0.273
CYP1A2-sub 0.973
CYP2c19-inh 0.041
CYP2c19-sub 0.93
CYP2c9-inh 0.01
CYP2c9-sub 0.677
CYP2d6-inh 0.201
CYP2d6-sub 0.927
CYP3a4-inh 0.055
CYP3a4-sub 0.923
CL 10.146
T12 0.658
hERG 0.659
Ames 0.281
ROA 0.492
SkinSen 0.304
Carcinogencity 0.032
EI 0.009
Respiratory 0.919
NR-Aromatase 0.259
Antiviral Yes
Prediction 0.675335