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-(1,4-Dimethyl-3-cyclohexen-1-yl)ethanone
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
17.8874
2.441
152.233
0
1
1
1
0
0.087

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
17.8874
Non-Mutagen
All properties and OPS components are within expected ranges.
0.292076
0.523085
-11.9827

ADMET

Energy
17.8874
Solubility
-3.084
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
0.327
EXT_CYP2D6
1
Prediction
-3.34259
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
11.3742
Hepatotoxic
0.0107872
Hepatotoxic Prediction
-7.31629
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
11.2844
Absorption_Level
0.00241301
EXT_PPB
0
EXT_PPB Prediction
-0.375435
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
8.59628
ADMET_AlogP98
0.999539
ADMET_PSA_2D
2.441
ADMET_BBB
17.3

Ligand Efficency

Energy
Energy/LEHA
17.8874
1.62613

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