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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Cucurbitacin I 2-O-beta-D-glucopyranoside
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
218.245
0.23
676.791
7
12
7
5
0
0.295

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
218.245
Non-Mutagen
All properties and OPS components are within expected ranges.
0.0116987
0.0209515
-24.5258

ADMET

Energy
218.245
Solubility
-3.238
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-8.08746
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
13.7403
Hepatotoxic
5.04751E-5
Hepatotoxic Prediction
-10.0908
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
13.0038
Absorption_Level
1.7794E-6
EXT_PPB
3
EXT_PPB Prediction
-18.3506
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
12.5238
ADMET_AlogP98
0.0250048
ADMET_PSA_2D
0.23
ADMET_BBB
215.471

Ligand Efficency

Energy
Energy/LEHA
218.245
4.54677

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