IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Butylcyclohexane
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Predicted human target proteins
Summary
IMPPAT Phytochemical identifier:
IMPHY017134
Phytochemical name:
Butylcyclohexane
Synonymous chemical names:
n-butylcyclohexane
External chemical identifiers:
CID:15506
,
ChEMBL:CHEMBL192820
,
ZINC:ZINC000001586760
,
SureChEMBL:SCHEMBL72010
Chemical structure information
SMILES:
CCCCC1CCCCC1
InChI:
InChI=1S/C10H20/c1-2-3-7-10-8-5-4-6-9-10/h10H,2-9H2,1H3
InChIKey:
GGBJHURWWWLEQH-UHFFFAOYSA-N
DeepSMILES:
CCCCCCCCCC6
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCCCC1
Scaffold Graph/Node level:
C1CCCCC1
Scaffold Graph level:
C1CCCCC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Hydrocarbons
ClassyFire Class:
Saturated hydrocarbons
ClassyFire Subclass:
Cycloalkanes
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty acyls
NP Classifier Class:
Hydrocarbons
NP-Likeness score:
0.315
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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