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


Molecular Weight 214.305 nRot 10
Heavy Atom Molecular Weight 192.129 nRig 2
Exact Molecular Weight 214.157 nRing 0
Solubility: LogS -2.074 nHRing 0
Solubility: LogP 2.659 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 37.1154
nHD 1 BPOL 23.8066
QED 0.568
Synth 1.861
Natural Product Likeliness 0.778
NR-PPAR-gamma 0.967
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.772
Pgp-sub 0.002
HIA 0.009
CACO-2 -4.923
MDCK 0.0000272
BBB 0.626
PPB 0.88417
VDSS 0.264
FU 0.0885352
CYP1A2-inh 0.039
CYP1A2-sub 0.483
CYP2c19-inh 0.02
CYP2c19-sub 0.134
CYP2c9-inh 0.05
CYP2c9-sub 0.974
CYP2d6-inh 0.008
CYP2d6-sub 0.237
CYP3a4-inh 0.008
CYP3a4-sub 0.031
CL 4.773
T12 0.856
hERG 0.013
Ames 0.034
ROA 0.022
SkinSen 0.105
Carcinogencity 0.083
EI 0.964
Respiratory 0.175
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.627273