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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(4R)-p-Menth-1-ene-7,8-diol 7-O-beta-D-glucopyranoside
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
25.0041
-1.714
136.146
4
4
3
0
0
0.494

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
25.0041
Non-Mutagen
All properties and OPS components are within expected ranges.
0.678125
1.21447
-2.59087

ADMET

Energy
25.0041
Solubility
2.545
Solubility_Level
5
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-3.04041
Applicability
Applicability_MD
ALogP out of range. Value: -1.714. Training min, max, mean, SD: -0.811, 9.062, 3.2351, 1.51.
Applicability_Mdpvalue
10.8475
Hepatotoxic
0.0292641
Hepatotoxic Prediction
-2.46254
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
8.71389
Absorption_Level
0.602281
EXT_PPB
1
EXT_PPB Prediction
-10.5797
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
9.87952
ADMET_AlogP98
0.92984
ADMET_PSA_2D
-1.714
ADMET_BBB
83.262

Ligand Efficency

Energy
Energy/LEHA
25.0041
2.77823

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