Chemoinformaics analysis of  N-N-Diethyl-Leucine


Molecular Weight 187.283 nRot 6
Heavy Atom Molecular Weight 166.115 nRig 1
Exact Molecular Weight 187.157 nRing 0
Solubility: LogS -1.318 nHRing 0
Solubility: LogP 1.651 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 33.4067
nHD 1 BPOL 23.6453
QED 0.689
Synth 2.738
Natural Product Likeliness -0.115
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.754
HIA 0.005
CACO-2 -4.796
MDCK 0.0000477
BBB 0.638
PPB 0.168679
VDSS 0.688
FU 0.733249
CYP1A2-inh 0.067
CYP1A2-sub 0.213
CYP2c19-inh 0.03
CYP2c19-sub 0.697
CYP2c9-inh 0.005
CYP2c9-sub 0.557
CYP2d6-inh 0.128
CYP2d6-sub 0.301
CYP3a4-inh 0.01
CYP3a4-sub 0.074
CL 13.669
T12 0.803
hERG 0.012
Ames 0.004
ROA 0.104
SkinSen 0.088
Carcinogencity 0.022
EI 0.428
Respiratory 0.855
NR-Aromatase 0.003
Antiviral No
Prediction 0.829779