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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Chrysoeriol
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
78.7464
2.394
300.263
3
6
2
3
2
0.341

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
78.7464
Non-Mutagen
All properties and OPS components are within expected ranges.
0.073199
0.131094
-18.5213

ADMET

Energy
78.7464
Solubility
-3.208
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
-0.959
EXT_CYP2D6
3
Prediction
1.52114
Applicability
1
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
11.673
Hepatotoxic
0.0058866
Hepatotoxic Prediction
-1.38198
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: -1678245750: [*]O\C(=C/[*])\[c](:[*]):[*]
Hepatotoxic_Applicability MDpvalue
9.45305
Absorption_Level
0.249539
EXT_PPB
0
EXT_PPB Prediction
-0.203611
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
11.228
ADMET_AlogP98
0.370683
ADMET_PSA_2D
2.394
ADMET_BBB
97.607

Ligand Efficency

Energy
Energy/LEHA
78.7464
3.57938

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