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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Methyl protoneodioscin
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
331.304
-0.936
1063.23
12
22
15
9
0
0.323

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
331.304
Non-Mutagen
All properties and OPS components are within expected ranges.
0
0
-102.998

ADMET

Energy
331.304
Solubility
-4.172
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-9.9692
Applicability
Applicability_MD
ALogP out of range. Value: -0.936. Training min, max, mean, SD: -0.811, 9.062, 3.2351, 1.51._x000D_ OPS PC4 out of range. Value: 7.2618. Training min, max, SD, explained variance: -5.7693, 6.0734, 2.304, 0.0694.
Applicability_Mdpvalue
20.5202
Hepatotoxic
9.08711E-13
Hepatotoxic Prediction
-14.96
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
15.7096
Absorption_Level
3.51635E-13
EXT_PPB
3
EXT_PPB Prediction
-20.3335
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
14.6013
ADMET_AlogP98
5.65244E-6
ADMET_PSA_2D
-0.936
ADMET_BBB
339.087

Ligand Efficency

Energy
Energy/LEHA
331.304
4.47708

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