Chemoinformaics analysis of D-Glucose,6-O-alpha-D-galactopyranosyl-bis-O-(trimethylsilyl) derive


Molecular Weight 558.156 nRot 10
Heavy Atom Molecular Weight 516.828 nRig 21
Exact Molecular Weight 558.247 nRing 4
Solubility: LogS -3.577 nHRing 4
Solubility: LogP 2.12 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 78 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 4
No. of Carbon atom 21 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 91.3805
nHD 0 BPOL 102.479
QED 0.289
Synth 6.277
Natural Product Likeliness 0.742
NR-PPAR-gamma 0.987
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.672
Pgp-sub 1
HIA 0.946
CACO-2 -5.633
MDCK 0.000229803
BBB 0.951
PPB 0.846029
VDSS 0.871
FU 0.178276
CYP1A2-inh 0.005
CYP1A2-sub 0.499
CYP2c19-inh 0.051
CYP2c19-sub 0.379
CYP2c9-inh 0.009
CYP2c9-sub 0.054
CYP2d6-inh 0.34
CYP2d6-sub 0.362
CYP3a4-inh 0.032
CYP3a4-sub 0.122
CL 1.503
T12 0.17
hERG 0.056
Ames 0.443
ROA 0.001
SkinSen 0.942
Carcinogencity 0.901
EI 0.644
Respiratory 0.959
NR-Aromatase 0.922
Antiviral Yes
Prediction 0.781301