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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Anethole
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
36.42
2.767
148.202
0
1
2
1
1
0.051

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
36.42
Non-Mutagen
All properties and OPS components are within expected ranges.
0.437867
0.784185
-8.88116

ADMET

Energy
36.42
Solubility
-3.128
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
1
Prediction
-5.33213
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
11.6338
Hepatotoxic
0.00638369
Hepatotoxic Prediction
-8.45576
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
9.15173
Absorption_Level
0.382078
EXT_PPB
0
EXT_PPB Prediction
1.71664
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
9.41459
ADMET_AlogP98
0.983245
ADMET_PSA_2D
2.767
ADMET_BBB
8.93

Ligand Efficency

Energy
Energy/LEHA
36.42
3.31091

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