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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Trigonelline
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
26.1265
-0.41
137.136
0
2
1
1
1
0.275

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
26.1265
Non-Mutagen
All properties and OPS components are within expected ranges.
0.662219
1.18598
-3.14596

ADMET

Energy
26.1265
Solubility
0.044
Solubility_Level
5
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-5.69337
Applicability
Applicability_MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: 135882342: [*]:[n+](:[*])C_x000D_ Unknown FCFP_2 feature: -1549282195: [*]:[c](:[*])C(=O)[O-]_x000D_ Unknown FCFP_2 feature: 260714409: [*]C(=[*])[O-]
Applicability_Mdpvalue
14.636
Hepatotoxic
5.23451E-6
Hepatotoxic Prediction
-2.21184
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: -1549282195: [*]:[c](:[*])C(=O)[O-]
Hepatotoxic_Applicability MDpvalue
13.6487
Absorption_Level
6.65075E-8
EXT_PPB
1
EXT_PPB Prediction
-5.56604
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges._x000D_ Unknown FCFP_2 feature: -1549282195: [*]:[c](:[*])C(=O)[O-]
PPB_Applicability Mdpvalue
11.4486
ADMET_AlogP98
0.269511
ADMET_PSA_2D
-1.063
ADMET_BBB
39.949

Ligand Efficency

Energy
Energy/LEHA
26.1265
2.61265

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