Chemoinformaics analysis of beta-sitosterol-beta-d-glucoside


Molecular Weight 576.859 nRot 9
Heavy Atom Molecular Weight 516.379 nRig 26
Exact Molecular Weight 576.439 nRing 5
Solubility: LogS -4.991 nHRing 1
Solubility: LogP 7.081 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 101 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 103.27
nHD 4 BPOL 63.6644
QED 0.257
Synth 4.99
Natural Product Likeliness 2.689
NR-PPAR-gamma 0.028
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.989
Pgp-sub 0.158
HIA 0.015
CACO-2 -4.757
MDCK 0.0000111
BBB 0.009
PPB 0.909463
VDSS 1.056
FU 0.0158382
CYP1A2-inh 0.019
CYP1A2-sub 0.324
CYP2c19-inh 0.015
CYP2c19-sub 0.856
CYP2c9-inh 0.126
CYP2c9-sub 0.042
CYP2d6-inh 0.009
CYP2d6-sub 0.058
CYP3a4-inh 0.341
CYP3a4-sub 0.44
CL 3.038
T12 0.115
hERG 0.548
Ames 0.013
ROA 0.008
SkinSen 0.843
Carcinogencity 0.069
EI 0.059
Respiratory 0.894
NR-Aromatase 0.407
Antiviral No
Prediction 0.602637