Chemoinformaics analysis of Epsilon-N-Methyl-Lysine


Molecular Weight 160.217 nRot 6
Heavy Atom Molecular Weight 144.089 nRig 1
Exact Molecular Weight 160.121 nRing 0
Solubility: LogS -0.841 nHRing 0
Solubility: LogP -3.397 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 26.1627
nHD 3 BPOL 16.9193
QED 0.47
Synth 2.527
Natural Product Likeliness 1.208
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.007
Pgp-sub 0.006
HIA 0.339
CACO-2 -5.875
MDCK 0.000305537
BBB 0.367
PPB 0.101419
VDSS 0.902
FU 0.984507
CYP1A2-inh 0.008
CYP1A2-sub 0.052
CYP2c19-inh 0.03
CYP2c19-sub 0.065
CYP2c9-inh 0.002
CYP2c9-sub 0.097
CYP2d6-inh 0.007
CYP2d6-sub 0.283
CYP3a4-inh 0.005
CYP3a4-sub 0.031
CL 7.598
T12 0.537
hERG 0.034
Ames 0.026
ROA 0.123
SkinSen 0.643
Carcinogencity 0.05
EI 0.061
Respiratory 0.64
NR-Aromatase 0.003
Antiviral No
Prediction 0.944676