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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1,8-Cineole
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
38.7674
2.147
154.249
0
1
0
3
0
0.049

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
38.7674
Non-Mutagen
All properties and OPS components are within expected ranges.
0.318593
0.570576
-11.4076

ADMET

Energy
38.7674
Solubility
-3.157
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
0.368
EXT_CYP2D6
1
Prediction
-4.67131
Applicability
Applicability_MD
OPS PC5 out of range. Value: -3.9965. Training min, max, SD, explained variance: -3.7579, 4.4942, 2.102, 0.0577.
Applicability_Mdpvalue
9.91494
Hepatotoxic
0.132092
Hepatotoxic Prediction
-2.18923
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
9.1688
Absorption_Level
0.373909
EXT_PPB
0
EXT_PPB Prediction
-2.17487
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
8.23927
ADMET_AlogP98
0.999941
ADMET_PSA_2D
2.147
ADMET_BBB
8.93

Ligand Efficency

Energy
Energy/LEHA
38.7674
3.52431

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