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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Cannflavin A
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
102.337
6.077
436.497
3
6
7
3
2
0.209

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
102.337
Non-Mutagen
All properties and OPS components are within expected ranges.
0.000547038
0.000979703
-32.5253

ADMET

Energy
102.337
Solubility
-5.764
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
1.23133
Applicability
1
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
14.4718
Hepatotoxic
7.97665E-6
Hepatotoxic Prediction
-8.10695
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
OPS PC7 out of range. Value: -5.2427. Training min, max, SD, explained variance: -5.1101, 5.6821, 1.808, 0.0407._x000D_ Unknown FCFP_2 feature: -1678245750: [*]O\C(=C/[*])\[c](:[*]):[*]
Hepatotoxic_Applicability MDpvalue
12.5818
Absorption_Level
1.3033E-5
EXT_PPB
2
EXT_PPB Prediction
8.34785
PPB_Applicability
1
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
12.3605
ADMET_AlogP98
0.0392375
ADMET_PSA_2D
6.077
ADMET_BBB
97.607

Ligand Efficency

Energy
Energy/LEHA
102.337
3.19803

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