Chemoinformaics analysis of 4-O-METHYL-GLUCURONIC-ACID


Molecular Weight 208.166 nRot 2
Heavy Atom Molecular Weight 196.07 nRig 7
Exact Molecular Weight 208.058 nRing 1
Solubility: LogS -0.173 nHRing 1
Solubility: LogP -2.325 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 7 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 25.3055
nHD 4 BPOL 16.3785
QED 0.397
Synth 3.833
Natural Product Likeliness 2.046
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.176
HIA 0.915
CACO-2 -6.143
MDCK 0.000638327
BBB 0.646
PPB 0.117164
VDSS 0.283
FU 0.816024
CYP1A2-inh 0.004
CYP1A2-sub 0.052
CYP2c19-inh 0.014
CYP2c19-sub 0.054
CYP2c9-inh 0.001
CYP2c9-sub 0.207
CYP2d6-inh 0.014
CYP2d6-sub 0.127
CYP3a4-inh 0.007
CYP3a4-sub 0.004
CL 1.628
T12 0.816
hERG 0.013
Ames 0.023
ROA 0.181
SkinSen 0.042
Carcinogencity 0.007
EI 0.015
Respiratory 0.037
NR-Aromatase 0.005
Antiviral No
Prediction 0.901881