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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Guaijaverin
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
118.123
0.211
434.35
7
11
3
4
2
0.484

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
118.123
Non-Mutagen
All properties and OPS components are within expected ranges.
0.587142
1.05152
-5.38253

ADMET

Energy
118.123
Solubility
-3.556
Solubility_Level
3
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-2.4988
Applicability
Applicability_MD
OPS PC12 out of range. Value: -3.5362. Training min, max, SD, explained variance: -3.0858, 3.4931, 1.373, 0.0246.
Applicability_Mdpvalue
12.7686
Hepatotoxic
0.000524272
Hepatotoxic Prediction
-0.611583
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: -1678245750: [*]OC(=C([*])[*])[c](:[*]):[*]
Hepatotoxic_Applicability MDpvalue
10.0695
Absorption_Level
0.0773004
EXT_PPB
3
EXT_PPB Prediction
-8.57977
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
20.8221
ADMET_AlogP98
1.40536E-26
ADMET_PSA_2D
0.211
ADMET_BBB
189.799

Ligand Efficency

Energy
Energy/LEHA
118.123
3.81042

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