Chemoinformaics analysis of Benzyl-Alcohol-Beta-D-Glucoside


Molecular Weight 284.264 nRot 3
Heavy Atom Molecular Weight 268.136 nRig 13
Exact Molecular Weight 284.09 nRing 2
Solubility: LogS -1.337 nHRing 1
Solubility: LogP -0.333 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 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 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 7 No. of Arom Bond 6
nHA 7 APOL 37.9927
nHD 4 BPOL 20.3913
QED 0.507
Synth 3.209
Natural Product Likeliness 1.756
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.007
HIA 0.864
CACO-2 -5.49
MDCK 0.000335306
BBB 0.687
PPB 0.277276
VDSS 0.402
FU 0.575194
CYP1A2-inh 0.043
CYP1A2-sub 0.038
CYP2c19-inh 0.011
CYP2c19-sub 0.061
CYP2c9-inh 0.001
CYP2c9-sub 0.101
CYP2d6-inh 0.003
CYP2d6-sub 0.173
CYP3a4-inh 0.002
CYP3a4-sub 0.035
CL 2.424
T12 0.629
hERG 0.023
Ames 0.049
ROA 0.012
SkinSen 0.061
Carcinogencity 0.04
EI 0.027
Respiratory 0.015
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.811915