INDIAN MEDICINAL PHYTOCHEMICAL DATABASE
Developed Under an Indian Council of Medical Research Funded Project
(Govt. Of India, Sanction No:BIC/12(31)/2013)
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3-O-beta-D-Glucopyranosyl sitosterol
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
164.766
6.337
576.847
4
6
9
5
0
0.16

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
164.766
Non-Mutagen
All properties and OPS components are within expected ranges.
0
0
-97.3471

ADMET

Energy
164.766
Solubility
-5.55
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-7.90358
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
10.8819
Hepatotoxic
0.0274973
Hepatotoxic Prediction
-16.1354
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
10.9746
Absorption_Level
0.00671698
EXT_PPB
2
EXT_PPB Prediction
-9.88278
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
12.9011
ADMET_AlogP98
0.00782087
ADMET_PSA_2D
6.337
ADMET_BBB
101.122

Ligand Efficency

Energy
Energy/LEHA
164.766
4.01868

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