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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Terpinolene
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
9.73095
3.643
136.234
0
0
0
1
0
0

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
9.73095
Non-Mutagen
All properties and OPS components are within expected ranges.
0.493641
0.884073
-7.65753

ADMET

Energy
9.73095
Solubility
-4.062
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
0
Prediction
-1.46506
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
11.6827
Hepatotoxic
0.00576961
Hepatotoxic Prediction
-5.37842
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
7.5935
Absorption_Level
0.961418
EXT_PPB
0
EXT_PPB Prediction
0.434527
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
8.6517
ADMET_AlogP98
0.999383
ADMET_PSA_2D
3.643
ADMET_BBB
0

Ligand Efficency

Energy
Energy/LEHA
9.73095
0.973095

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