IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
1,2-Dimethylcyclohexane
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY016164
Phytochemical name:
1,2-Dimethylcyclohexane
Synonymous chemical names:
1,2-dimethyicyclohexane, 1,2-dimethyl cyclohexane
External chemical identifiers:
CID:11416
,
FDASRS:5D8M6YR6O1
,
SureChEMBL:SCHEMBL97107
Chemical structure information
SMILES:
CC1CCCCC1C
InChI:
InChI=1S/C8H16/c1-7-5-3-4-6-8(7)2/h7-8H,3-6H2,1-2H3
InChIKey:
KVZJLSYJROEPSQ-UHFFFAOYSA-N
DeepSMILES:
CCCCCCC6C
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:
0.388
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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