IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
2-Pentanone
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY006989
Phytochemical name:
2-Pentanone
Synonymous chemical names:
2-pentanone, diacetyl and/or 2-pentanone, pentan-2-one
External chemical identifiers:
CID:7895
,
ChEMBL:CHEMBL45345
,
ChEBI:16472
,
ZINC:ZINC000000901192
,
FDASRS:I97392I10V
,
SureChEMBL:SCHEMBL10577
,
MolPort-001-783-786
Chemical structure information
SMILES:
CCCC(=O)C
InChI:
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
InChIKey:
XNLICIUVMPYHGG-UHFFFAOYSA-N
DeepSMILES:
CCCC=O)C
Functional groups:
CC(C)=O
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organic oxygen compounds
ClassyFire Class:
Organooxygen compounds
ClassyFire Subclass:
Carbonyl compounds
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty acyls
NP Classifier Class:
Oxygenated hydrocarbons
NP-Likeness score:
0.382
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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