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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Rhoeadine
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
96.5211
2.846
383.395
0
7
1
6
2
0.165

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
96.5211
Non-Mutagen
All properties and OPS components are within expected ranges.
0.433726
0.776769
-8.96984

ADMET

Energy
96.5211
Solubility
-5.171
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
2
Prediction
-2.23653
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
15.4494
Hepatotoxic
6.30229E-7
Hepatotoxic Prediction
1.60338
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
11.6705
Absorption_Level
0.000594094
EXT_PPB
0
EXT_PPB Prediction
2.2459
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
9.63861
ADMET_AlogP98
0.964858
ADMET_PSA_2D
2.846
ADMET_BBB
56.933

Ligand Efficency

Energy
Energy/LEHA
96.5211
3.44718

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