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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Guineensine
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
61.3198
6.196
383.524
1
3
12
2
1
0.11

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
61.3198
Non-Mutagen
All properties and OPS components are within expected ranges.
0.047478
0.0850293
-20.0914

ADMET

Energy
61.3198
Solubility
-5.437
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
1.002
EXT_CYP2D6
0
Prediction
-5.65744
Applicability
Applicability_MD
OPS PC13 out of range. Value: -3.6534. Training min, max, SD, explained variance: -3.1712, 3.1497, 1.329, 0.0231.
Applicability_Mdpvalue
14.9656
Hepatotoxic
2.2316E-6
Hepatotoxic Prediction
-9.13164
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
13.6234
Absorption_Level
7.60485E-8
EXT_PPB
1
EXT_PPB Prediction
6.01244
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
13.5354
ADMET_AlogP98
0.000763349
ADMET_PSA_2D
6.196
ADMET_BBB
47.971

Ligand Efficency

Energy
Energy/LEHA
61.3198
2.18999

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