Chemoinformaics analysis of 6-diazo-5-oxo-L-norleucine


Molecular Weight 171.156 nRot 5
Heavy Atom Molecular Weight 162.084 nRig 4
Exact Molecular Weight 171.064 nRing 0
Solubility: LogS -1.093 nHRing 0
Solubility: LogP -1.265 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 21.7271
nHD 2 BPOL 10.7649
QED 0.347
Synth 4.776
Natural Product Likeliness 0.844
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.103
HIA 0.933
CACO-2 -6.124
MDCK 0.00508183
BBB 0.727
PPB 0.235657
VDSS 0.337
FU 0.797715
CYP1A2-inh 0.024
CYP1A2-sub 0.068
CYP2c19-inh 0.064
CYP2c19-sub 0.045
CYP2c9-inh 0.043
CYP2c9-sub 0.143
CYP2d6-inh 0.06
CYP2d6-sub 0.331
CYP3a4-inh 0.007
CYP3a4-sub 0.028
CL 2.089
T12 0.897
hERG 0.022
Ames 0.993
ROA 0.023
SkinSen 0.765
Carcinogencity 0.928
EI 0.719
Respiratory 0.502
NR-Aromatase 0.004
Antiviral No
Prediction 0.87482