Chemoinformaics analysis of  N-N-Dimethyl-Leucine


Molecular Weight 159.229 nRot 4
Heavy Atom Molecular Weight 142.093 nRig 1
Exact Molecular Weight 159.126 nRing 0
Solubility: LogS -0.62 nHRing 0
Solubility: LogP -0.287 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 27.3995
nHD 1 BPOL 19.6325
QED 0.666
Synth 2.729
Natural Product Likeliness 0.438
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.029
HIA 0.01
CACO-2 -5.8
MDCK 0.000260406
BBB 0.83
PPB 0.0969362
VDSS 0.975
FU 0.881249
CYP1A2-inh 0.043
CYP1A2-sub 0.205
CYP2c19-inh 0.026
CYP2c19-sub 0.875
CYP2c9-inh 0.01
CYP2c9-sub 0.815
CYP2d6-inh 0.037
CYP2d6-sub 0.525
CYP3a4-inh 0.011
CYP3a4-sub 0.118
CL 13.355
T12 0.73
hERG 0.013
Ames 0.003
ROA 0.398
SkinSen 0.109
Carcinogencity 0.056
EI 0.538
Respiratory 0.505
NR-Aromatase 0.002
Antiviral No
Prediction 0.925657