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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Cannabisin B
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MOL
SDF
SMILES
PDB

Molecular Properties

Energy
AlgoP
Mw
HBD
HBA
NRB
#Ring
#Aromatic Rings
PSA
158.039
4.471
596.626
8
8
9
5
4
0.312

Toxicity

Energy
Prediction
Applicability
Probablity
Enrichment
Score
158.039
Non-Mutagen
All properties and OPS components are within expected ranges.
0.13866
0.248329
-15.9068

ADMET

Energy
158.039
Solubility
-4.884
Solubility_Level
2
Unknown_AlogP98
0
BBB_Level
EXT_CYP2D6
4
Prediction
-5.61327
Applicability
Applicability_MD
All properties and OPS components are within expected ranges.
Applicability_Mdpvalue
15.5168
Hepatotoxic
5.27837E-7
Hepatotoxic Prediction
-3.49142
Hepatotoxic_Applicability
1
Hepatotoxic_Applicability MD
All properties and OPS components are within expected ranges.
Hepatotoxic_Applicability MDpvalue
13.4146
Absorption_Level
2.2651E-7
EXT_PPB
3
EXT_PPB Prediction
-4.51558
PPB_Applicability
PPB_Applicability MD
All properties and OPS components are within expected ranges.
PPB_Applicability Mdpvalue
16.1568
ADMET_AlogP98
5.93144E-10
ADMET_PSA_2D
4.471
ADMET_BBB
185.115

Ligand Efficency

Energy
Energy/LEHA
158.039
3.5918

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