IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Neurine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY012113
Phytochemical name:
Neurine
Synonymous chemical names:
neurine
External chemical identifiers:
CID:10042
,
ChEBI:165174
,
FDASRS:G6RL36OO0J
,
SureChEMBL:SCHEMBL239297
Chemical structure information
SMILES:
C=C[N+](C)(C)C.[OH-]
InChI:
InChI=1S/C5H12N.H2O/c1-5-6(2,3)4;/h5H,1H2,2-4H3;1H2/q+1;/p-1
InChIKey:
NIPLIJLVGZCKMP-UHFFFAOYSA-M
DeepSMILES:
C=C[N+]C)C)C.[OH-]
Functional groups:
C=C[N+](C)(C)C, [OH-]
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Alkaloids and derivatives
NP-Likeness score:
0.586
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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