Chemoinformaics analysis of  4-Beta-D-Glucopyranosyloxybenzyl-Alcohol


Molecular Weight 286.28 nRot 4
Heavy Atom Molecular Weight 268.136 nRig 12
Exact Molecular Weight 286.105 nRing 2
Solubility: LogS -1.272 nHRing 1
Solubility: LogP -1.512 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 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 7 No. of Arom Bond 6
nHA 7 APOL 39.3263
nHD 5 BPOL 21.5297
QED 0.45
Synth 3.321
Natural Product Likeliness 1.795
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.018
HIA 0.823
CACO-2 -5.386
MDCK 0.000411957
BBB 0.538
PPB 0.206887
VDSS 0.414
FU 0.616369
CYP1A2-inh 0.032
CYP1A2-sub 0.038
CYP2c19-inh 0.012
CYP2c19-sub 0.242
CYP2c9-inh 0.001
CYP2c9-sub 0.081
CYP2d6-inh 0.004
CYP2d6-sub 0.316
CYP3a4-inh 0.004
CYP3a4-sub 0.038
CL 1.699
T12 0.539
hERG 0.044
Ames 0.226
ROA 0.049
SkinSen 0.048
Carcinogencity 0.693
EI 0.021
Respiratory 0.014
NR-Aromatase 0.025
Antiviral Yes
Prediction 0.824056