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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3,4'-Dihydroxy-3'-methoxypropiophenone
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
46.7147
0.887
196.2
2
4
4
1
1
0.315

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
46.7147
Non-Mutagen
All properties and OPS components are within expected ranges.
0.594398
1.06452
-5.18723

ADMET

Energy
46.7147
Solubility
-0.813
Solubility_Level
4
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
3
Prediction
-3.88119
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
13.7572
Hepatotoxic
4.84032E-5
Hepatotoxic Prediction
-4.19582
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
9.79368
Absorption_Level
0.137314
EXT_PPB
0
EXT_PPB Prediction
-2.13516
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
10.6178
ADMET_AlogP98
0.681447
ADMET_PSA_2D
0.887
ADMET_BBB
67.861

Ligand Efficency

Energy
Energy/LEHA
46.7147
3.33676

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