Chemoinformaics analysis of 4-HYDROXY-4-METHYL-GLUTAMIC-ACID


Molecular Weight 177.156 nRot 4
Heavy Atom Molecular Weight 166.068 nRig 2
Exact Molecular Weight 177.064 nRing 0
Solubility: LogS -1.291 nHRing 0
Solubility: LogP -3.231 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 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 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 22.4647
nHD 4 BPOL 12.2013
QED 0.42
Synth 3.43
Natural Product Likeliness 1.11
NR-PPAR-gamma 0.008
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.237
HIA 0.03
CACO-2 -6.247
MDCK 0.0113008
BBB 0.328
PPB 0.0953185
VDSS 0.319
FU 0.816228
CYP1A2-inh 0.003
CYP1A2-sub 0.037
CYP2c19-inh 0.024
CYP2c19-sub 0.045
CYP2c9-inh 0.026
CYP2c9-sub 0.152
CYP2d6-inh 0.011
CYP2d6-sub 0.117
CYP3a4-inh 0.021
CYP3a4-sub 0.007
CL 2.097
T12 0.638
hERG 0.01
Ames 0.02
ROA 0.008
SkinSen 0.119
Carcinogencity 0.011
EI 0.151
Respiratory 0.041
NR-Aromatase 0.006
Antiviral No
Prediction 0.844933