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


Molecular Weight 386.353 nRot 6
Heavy Atom Molecular Weight 364.177 nRig 14
Exact Molecular Weight 386.121 nRing 2
Solubility: LogS -1.245 nHRing 1
Solubility: LogP -0.424 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 17 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 51.0794
nHD 5 BPOL 29.8826
QED 0.296
Synth 3.68
Natural Product Likeliness 1.796
NR-PPAR-gamma 0.822
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.916
HIA 0.932
CACO-2 -6.169
MDCK 0.000150286
BBB 0.719
PPB 0.48659
VDSS 0.435
FU 0.252767
CYP1A2-inh 0.021
CYP1A2-sub 0.1
CYP2c19-inh 0.01
CYP2c19-sub 0.669
CYP2c9-inh 0.001
CYP2c9-sub 0.476
CYP2d6-inh 0.002
CYP2d6-sub 0.278
CYP3a4-inh 0.007
CYP3a4-sub 0.036
CL 3.639
T12 0.885
hERG 0.028
Ames 0.238
ROA 0.106
SkinSen 0.245
Carcinogencity 0.107
EI 0.009
Respiratory 0.037
NR-Aromatase 0.649
Antiviral No
Prediction 0.579246