Chemoinformaics analysis of 4-(beta-D-glucosyloxy)benzoic acid


Molecular Weight 300.263 nRot 4
Heavy Atom Molecular Weight 284.135 nRig 13
Exact Molecular Weight 300.085 nRing 2
Solubility: LogS -1.541 nHRing 1
Solubility: LogP -0.706 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 7 APOL 38.7947
nHD 5 BPOL 20.3913
QED 0.456
Synth 3.257
Natural Product Likeliness 1.557
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.027
HIA 0.866
CACO-2 -6.182
MDCK 0.000240441
BBB 0.626
PPB 0.251495
VDSS 0.254
FU 0.58105
CYP1A2-inh 0.029
CYP1A2-sub 0.024
CYP2c19-inh 0.015
CYP2c19-sub 0.048
CYP2c9-inh 0.001
CYP2c9-sub 0.072
CYP2d6-inh 0.008
CYP2d6-sub 0.116
CYP3a4-inh 0.012
CYP3a4-sub 0.009
CL 1.613
T12 0.646
hERG 0.1
Ames 0.027
ROA 0.032
SkinSen 0.057
Carcinogencity 0.086
EI 0.015
Respiratory 0.025
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.800292