Chemoinformaics analysis of Vanillyl beta-D-glucopyranoside


Molecular Weight 316.306 nRot 5
Heavy Atom Molecular Weight 296.146 nRig 12
Exact Molecular Weight 316.116 nRing 2
Solubility: LogS -0.882 nHRing 1
Solubility: LogP -1.253 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 22 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 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 43.1319
nHD 5 BPOL 25.2721
QED 0.454
Synth 3.422
Natural Product Likeliness 1.781
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.061
HIA 0.89
CACO-2 -5.411
MDCK 0.000422479
BBB 0.648
PPB 0.233834
VDSS 0.718
FU 0.691011
CYP1A2-inh 0.016
CYP1A2-sub 0.096
CYP2c19-inh 0.013
CYP2c19-sub 0.606
CYP2c9-inh 0.001
CYP2c9-sub 0.44
CYP2d6-inh 0.005
CYP2d6-sub 0.311
CYP3a4-inh 0.005
CYP3a4-sub 0.037
CL 2.257
T12 0.709
hERG 0.049
Ames 0.531
ROA 0.066
SkinSen 0.05
Carcinogencity 0.087
EI 0.013
Respiratory 0.021
NR-Aromatase 0.021
Antiviral Yes
Prediction 0.812925