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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Juglanin
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
109.171
0.453
418.351
6
10
4
4
2
0.444

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
109.171
Non-Mutagen
All properties and OPS components are within expected ranges.
0.518833
0.929189
-7.07958

ADMET

Energy
109.171
Solubility
-2.977
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-3.32548
Applicability
Applicability_MD
OPS PC12 out of range. Value: -3.3633. Training min, max, SD, explained variance: -3.0858, 3.4931, 1.373, 0.0246.
Applicability_Mdpvalue
12.0808
Hepatotoxic
0.00247449
Hepatotoxic Prediction
1.11598
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: -1678245750: [*]OC(=C([*])[*])[c](:[*]):[*]
Hepatotoxic_Applicability MDpvalue
9.99488
Absorption_Level
0.0910302
EXT_PPB
3
EXT_PPB Prediction
-11.7675
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
12.5392
ADMET_AlogP98
0.0239245
ADMET_PSA_2D
0.453
ADMET_BBB
168.984

Ligand Efficency

Energy
Energy/LEHA
109.171
3.63903

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