Chemoinformaics analysis of 1-O-vanilloyl-beta-D-glucose


Molecular Weight 330.289 nRot 4
Heavy Atom Molecular Weight 312.145 nRig 13
Exact Molecular Weight 330.095 nRing 2
Solubility: LogS -1.443 nHRing 1
Solubility: LogP -0.642 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 9 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 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 9 No. of Arom Bond 6
nHA 9 APOL 42.6003
nHD 5 BPOL 24.1337
QED 0.41
Synth 3.425
Natural Product Likeliness 1.813
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.214
HIA 0.903
CACO-2 -5.959
MDCK 0.000248735
BBB 0.806
PPB 0.32957
VDSS 0.45
FU 0.541515
CYP1A2-inh 0.04
CYP1A2-sub 0.07
CYP2c19-inh 0.011
CYP2c19-sub 0.109
CYP2c9-inh 0.001
CYP2c9-sub 0.477
CYP2d6-inh 0.005
CYP2d6-sub 0.224
CYP3a4-inh 0.008
CYP3a4-sub 0.02
CL 4.886
T12 0.84
hERG 0.019
Ames 0.211
ROA 0.014
SkinSen 0.025
Carcinogencity 0.043
EI 0.014
Respiratory 0.018
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.591589