Chemoinformaics analysis of DIHYDROXYGLUTAMIC-ACID


Molecular Weight 182.084 nRot 3
Heavy Atom Molecular Weight 176.036 nRig 2
Exact Molecular Weight 182.006 nRing 0
Solubility: LogS -0.934 nHRing 0
Solubility: LogP -0.343 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 6 APOL 17.0968
nHD 6 BPOL 7.75524
QED 0.246
Synth 3.125
Natural Product Likeliness 0.493
NR-PPAR-gamma 0
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.093
HIA 0.768
CACO-2 -6.377
MDCK 0.0271714
BBB 0.814
PPB 0.162215
VDSS 0.342
FU 0.840282
CYP1A2-inh 0.009
CYP1A2-sub 0.029
CYP2c19-inh 0.021
CYP2c19-sub 0.049
CYP2c9-inh 0.015
CYP2c9-sub 0.007
CYP2d6-inh 0.002
CYP2d6-sub 0.058
CYP3a4-inh 0.068
CYP3a4-sub 0.021
CL 1
T12 0.546
hERG 0.005
Ames 0.007
ROA 0.011
SkinSen 0.048
Carcinogencity 0.004
EI 0.965
Respiratory 0.023
NR-Aromatase 0.005
Antiviral No
Prediction 0.860927