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'-Dihydroxypropiophenone
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
30.9214
0.904
166.174
2
3
3
1
1
0.326

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
30.9214
Non-Mutagen
All properties and OPS components are within expected ranges.
0.633915
1.13529
-4.05264

ADMET

Energy
30.9214
Solubility
-0.6
Solubility_Level
4
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
3
Prediction
-2.78584
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
12.4335
Hepatotoxic
0.0011309
Hepatotoxic Prediction
-2.13351
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
7.79319
Absorption_Level
0.931876
EXT_PPB
0
EXT_PPB Prediction
-3.7303
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
9.37083
ADMET_AlogP98
0.985667
ADMET_PSA_2D
0.904
ADMET_BBB
58.931

Ligand Efficency

Energy
Energy/LEHA
30.9214
2.57678

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