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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Piperlongumine
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
101.325
2.135
317.336
0
5
5
2
1
0.189

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
101.325
Non-Mutagen
All properties and OPS components are within expected ranges.
0.184554
0.330521
-14.5584

ADMET

Energy
101.325
Solubility
-3.544
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
-0.357
EXT_CYP2D6
2
Prediction
-6.27367
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
14.8811
Hepatotoxic
2.77911E-6
Hepatotoxic Prediction
-4.05974
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
11.273
Absorption_Level
0.00250972
EXT_PPB
0
EXT_PPB Prediction
0.295038
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
12.2952
ADMET_AlogP98
0.0465642
ADMET_PSA_2D
2.659
ADMET_BBB
64.744

Ligand Efficency

Energy
Energy/LEHA
101.325
4.40543

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