Chemoinformaics analysis of BETA-SITOSTEROL-3-O-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 -4.432 nHRing 1
Solubility: LogP 5.97 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 0.008
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.248
Pgp-sub 0.004
HIA 0.018
CACO-2 -4.785
MDCK 0.0000205
BBB 0.059
PPB 0.972364
VDSS 1.44
FU 0.0180723
CYP1A2-inh 0.002
CYP1A2-sub 0.346
CYP2c19-inh 0.009
CYP2c19-sub 0.913
CYP2c9-inh 0.048
CYP2c9-sub 0.253
CYP2d6-inh 0
CYP2d6-sub 0.348
CYP3a4-inh 0.085
CYP3a4-sub 0.46
CL 5.939
T12 0.016
hERG 0.04
Ames 0.068
ROA 0.039
SkinSen 0.019
Carcinogencity 0.038
EI 0.005
Respiratory 0.72
NR-Aromatase 0.113
Antiviral No
Prediction 0.602637