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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Myricetin 3'-glucoside
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
130.576
-0.541
480.376
9
13
4
4
2
0.534

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
130.576
Mutagen
All properties and OPS components are within expected ranges.
0.804426
1.44066
4.85371

ADMET

Energy
130.576
Solubility
-4.525
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-4.1212
Applicability
Applicability_MD
Molecular_FractionalPolarSurfaceArea out of range. Value: 0.534. Training min, max, mean, SD: 0.009, 0.513, 0.17621, 0.1037._x000D_ OPS PC12 out of range. Value: -3.3099. Training min, max, SD, explained variance: -3.0858, 3.4931, 1.373, 0.0246.
Applicability_Mdpvalue
20.9093
Hepatotoxic
3.30701E-13
Hepatotoxic Prediction
-2.97571
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: -1678245750: [*]O\C(=C/[*])\[c](:[*]):[*]
Hepatotoxic_Applicability MDpvalue
11.9664
Absorption_Level
0.000185414
EXT_PPB
3
EXT_PPB Prediction
-19.0242
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
13.2799
ADMET_AlogP98
0.00205929
ADMET_PSA_2D
-0.542
ADMET_BBB
231.43

Ligand Efficency

Energy
Energy/LEHA
130.576
3.84047

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