Chemoinformaics analysis of 2-(3,4-dihydroxyphenyl)-ethyl-O-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 -0.83 nHRing 1
Solubility: LogP -1.66 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 6 BPOL 23.5361
QED 0.359
Synth 3.567
Natural Product Likeliness 2.054
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.027
HIA 0.984
CACO-2 -5.649
MDCK 0.00029969
BBB 0.754
PPB 0.360481
VDSS 1.214
FU 0.662437
CYP1A2-inh 0.019
CYP1A2-sub 0.053
CYP2c19-inh 0.017
CYP2c19-sub 0.088
CYP2c9-inh 0.001
CYP2c9-sub 0.522
CYP2d6-inh 0.005
CYP2d6-sub 0.202
CYP3a4-inh 0.007
CYP3a4-sub 0.021
CL 3.33
T12 0.773
hERG 0.027
Ames 0.508
ROA 0.1
SkinSen 0.305
Carcinogencity 0.067
EI 0.018
Respiratory 0.027
NR-Aromatase 0.053
Antiviral Yes
Prediction 0.848248