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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Khekadaengoside E
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
216.402
-0.157
678.807
8
12
7
5
0
0.298

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
216.402
Non-Mutagen
All properties and OPS components are within expected ranges.
0.00750283
0.013437
-25.8076

ADMET

Energy
216.402
Solubility
-3.079
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-9.51988
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
15.1191
Hepatotoxic
1.4966E-6
Hepatotoxic Prediction
-10.1777
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
12.3829
Absorption_Level
3.178E-5
EXT_PPB
3
EXT_PPB Prediction
-19.5077
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
13.893
ADMET_AlogP98
0.000168469
ADMET_PSA_2D
-0.157
ADMET_BBB
218.985

Ligand Efficency

Energy
Energy/LEHA
216.402
4.50838

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