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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Pseudoprotodioscin
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
278.856
-0.502
1031.18
12
21
14
9
0
0.327

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
278.856
Non-Mutagen
All properties and OPS components are within expected ranges.
0
0
-80.9696

ADMET

Energy
278.856
Solubility
-4.225
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-10.1743
Applicability
Applicability_MD
OPS PC4 out of range. Value: 6.7548. Training min, max, SD, explained variance: -5.7693, 6.0734, 2.304, 0.0694.
Applicability_Mdpvalue
19.8646
Hepatotoxic
5.0546E-12
Hepatotoxic Prediction
-12.9457
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
13.8023
Absorption_Level
2.91875E-8
EXT_PPB
3
EXT_PPB Prediction
-19.4969
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
14.3756
ADMET_AlogP98
1.76387E-5
ADMET_PSA_2D
-0.502
ADMET_BBB
330.156

Ligand Efficency

Energy
Energy/LEHA
278.856
3.873

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