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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Cyanidin 3-O-glucoside
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
127.218
1.108
449.385
8
10
4
4
3
0.47

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
127.218
Non-Mutagen
All properties and OPS components are within expected ranges.
0.597811
1.07063
-5.09414

ADMET

Energy
127.218
Solubility
-3.607
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-5.91368
Applicability
Applicability_MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: -1861407456: [*][c](:[*]):[c](:[o+]:[*])[c](:[*]):[*]_x000D_ Unknown FCFP_2 feature: -1644150879: [*][c](:[*]):[o+]:[c](:[*]):[*]
Applicability_Mdpvalue
19.802
Hepatotoxic
5.95908E-12
Hepatotoxic Prediction
-0.748292
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: 307657422: [*]:[o+]:[c](:[c](:[*]):[*]):c:[*]_x000D_ Unknown FCFP_2 feature: -1861407456: [*][c](:[*]):[c](:[o+]:[*])[c](:[*]):[*]_x000D_ Unknown FCFP_2 feature:
Hepatotoxic_Applicability MDpvalue
15.2904
Absorption_Level
4.96491E-12
EXT_PPB
3
EXT_PPB Prediction
-16.8628
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: 307657422: [*]:[o+]:[c](:[c](:[*]):[*]):c:[*]_x000D_ Unknown FCFP_2 feature: -1861407456: [*][c](:[*]):[c](:[o+]:[*])[c](:[*]):[*]_x000D_ Unknown FCFP_2 feature:
PPB_Applicability Mdpvalue
15.107
ADMET_AlogP98
3.67649E-7
ADMET_PSA_2D
1.018
ADMET_BBB
196.938

Ligand Efficency

Energy
Energy/LEHA
127.218
3.97556

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