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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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
11.5186
3.502
136.234
0
0
1
1
0
0

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
11.5186
Non-Mutagen
All properties and OPS components are within expected ranges.
0.0814794
0.145923
-18.1114

ADMET

Energy
11.5186
Solubility
-3.844
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
0.928
EXT_CYP2D6
0
Prediction
-1.56532
Applicability
Applicability_MD
Molecular_FractionalPolarSurfaceArea out of range. Value: 0. Training min, max, mean, SD: 0.009, 0.513, 0.17621, 0.1037.
Applicability_Mdpvalue
12.165
Hepatotoxic
0.00205808
Hepatotoxic Prediction
-9.94406
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
9.25896
Absorption_Level
0.331919
EXT_PPB
0
EXT_PPB Prediction
0.594508
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
9.26372
ADMET_AlogP98
0.990378
ADMET_PSA_2D
3.502
ADMET_BBB
0

Ligand Efficency

Energy
Energy/LEHA
11.5186
1.15186

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