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-Pinene
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
32.6425
2.872
136.234
0
0
0
3
0
0

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
32.6425
Non-Mutagen
All properties and OPS components are within expected ranges.
0.114752
0.205511
-16.7291

ADMET

Energy
32.6425
Solubility
-3.668
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
0.734
EXT_CYP2D6
0
Prediction
-1.23162
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
11.259
Hepatotoxic
0.0135252
Hepatotoxic Prediction
-5.83237
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
7.81459
Absorption_Level
0.927911
EXT_PPB
0
EXT_PPB Prediction
-0.69298
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
8.74348
ADMET_AlogP98
0.999018
ADMET_PSA_2D
2.872
ADMET_BBB
0

Ligand Efficency

Energy
Energy/LEHA
32.6425
3.26425

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