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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alpha-Phellandrene
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
16.6208
3.254
136.234
0
0
1
1
0
0

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
16.6208
Non-Mutagen
All properties and OPS components are within expected ranges.
0.411115
0.736276
-9.45075

ADMET

Energy
16.6208
Solubility
-3.627
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
0.852
EXT_CYP2D6
0
Prediction
-3.17961
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
11.0038
Hepatotoxic
0.0219788
Hepatotoxic Prediction
-4.87888
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
9.43324
Absorption_Level
0.257382
EXT_PPB
0
EXT_PPB Prediction
-0.152651
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
9.61023
ADMET_AlogP98
0.967835
ADMET_PSA_2D
3.254
ADMET_BBB
0

Ligand Efficency

Energy
Energy/LEHA
16.6208
1.66208

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