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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( -)-Grossamide

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
189.565
5.124
624.68
5
8
12
5
4
0.235

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
189.565
Non-Mutagen
All properties and OPS components are within expected ranges.
0.0967694
0.173306
-17.4321

ADMET

Energy
189.565
Solubility
-4.726
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-7.00671
Applicability
Applicability_MD
OPS PC6 out of range. Value: 4.3879. Training min, max, SD, explained variance: -5.674, 3.9834, 1.993, 0.0519.
Applicability_Mdpvalue
17.2319
Hepatotoxic
5.53064E-9
Hepatotoxic Prediction
-9.83795
Hepatotoxic_Applicability
Hepatotoxic_Applicability MD
OPS PC27 out of range. Value: -3.0697. Training min, max, SD, explained variance: -2.3945, 4.4682, 0.8755, 0.0096.
Hepatotoxic_Applicability MDpvalue
13.8875
Absorption_Level
1.83767E-8
EXT_PPB
2
EXT_PPB Prediction
-4.5296
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
14.7265
ADMET_AlogP98
2.94136E-6
ADMET_PSA_2D
5.125
ADMET_BBB
149.458

Ligand Efficency

Energy
Energy/LEHA
189.565
4.12098

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