Chemoinformaics analysis of 4-HYDROXYBENZOYL GLUCOSE


Molecular Weight 300.263 nRot 3
Heavy Atom Molecular Weight 284.135 nRig 13
Exact Molecular Weight 300.085 nRing 2
Solubility: LogS -1.435 nHRing 1
Solubility: LogP -0.675 No. of Aliphatic Rings 1
Acid Count 0 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 8 APOL 38.7947
nHD 5 BPOL 20.3913
QED 0.419
Synth 3.352
Natural Product Likeliness 1.915
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.034
HIA 0.849
CACO-2 -5.886
MDCK 0.000315935
BBB 0.757
PPB 0.276801
VDSS 0.39
FU 0.630113
CYP1A2-inh 0.046
CYP1A2-sub 0.033
CYP2c19-inh 0.014
CYP2c19-sub 0.063
CYP2c9-inh 0.001
CYP2c9-sub 0.285
CYP2d6-inh 0.005
CYP2d6-sub 0.197
CYP3a4-inh 0.008
CYP3a4-sub 0.023
CL 3.008
T12 0.707
hERG 0.022
Ames 0.08
ROA 0.051
SkinSen 0.036
Carcinogencity 0.061
EI 0.023
Respiratory 0.013
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.805722