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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Protodioscin
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
336.759
-1.344
1049.2
13
22
14
9
0
0.342

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
336.759
Non-Mutagen
All properties and OPS components are within expected ranges.
0
0
-96.6728

ADMET

Energy
336.759
Solubility
-5.266
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-10.0359
Applicability
Applicability_MD
ALogP out of range. Value: -1.344. Training min, max, mean, SD: -0.811, 9.062, 3.2351, 1.51._x000D_ Num_H_Donors out of range. Value: 13. Training min, max, mean, SD: 0, 12, 1.3113, 1.571._x000D_ OPS PC4 out of range. Value: 6.9449. Training min, max, SD,
Applicability_Mdpvalue
21.5415
Hepatotoxic
6.48052E-14
Hepatotoxic Prediction
-14.96
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
14.611
Absorption_Level
3.03068E-10
EXT_PPB
3
EXT_PPB Prediction
-22.0034
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
14.3112
ADMET_AlogP98
2.41794E-5
ADMET_PSA_2D
-1.344
ADMET_BBB
350.972

Ligand Efficency

Energy
Energy/LEHA
336.759
4.61314

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