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-Terpinene
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
13.5086
3.448
136.234
0
0
1
1
0
0

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
13.5086
Non-Mutagen
All properties and OPS components are within expected ranges.
0.318375
0.570185
-11.4122

ADMET

Energy
13.5086
Solubility
-3.797
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
0.912
EXT_CYP2D6
0
Prediction
-2.80911
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
11.398
Hepatotoxic
0.0102895
Hepatotoxic Prediction
-4.61395
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
9.73282
Absorption_Level
0.154177
EXT_PPB
0
EXT_PPB Prediction
0.491306
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
10.723
ADMET_AlogP98
0.630007
ADMET_PSA_2D
3.448
ADMET_BBB
0

Ligand Efficency

Energy
Energy/LEHA
13.5086
1.35086

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