IMPPAT: Indian Medicinal Plants, Phytochemistry And Therapeutics
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IMPPAT Phytochemical information:
Propyl acetate
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY015867
Phytochemical name:
Propyl acetate
Synonymous chemical names:
n-propyl acetate, propyl acetate
External chemical identifiers:
CID:7997
,
ChEMBL:CHEMBL44857
,
ChEBI:40116
,
ZINC:ZINC000001697403
,
FDASRS:4AWM8C91G6
,
SureChEMBL:SCHEMBL14991
,
MolPort-001-768-946
Chemical structure information
SMILES:
CCCOC(=O)C
InChI:
InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
InChIKey:
YKYONYBAUNKHLG-UHFFFAOYSA-N
DeepSMILES:
CCCOC=O)C
Functional groups:
COC(C)=O
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organic acids and derivatives
ClassyFire Class:
Carboxylic acids and derivatives
ClassyFire Subclass:
Carboxylic acid derivatives
NP Classifier Biosynthetic pathway:
Fatty acids
NP Classifier Superclass:
Fatty esters
NP Classifier Class:
Wax monoesters
NP-Likeness score:
0.472
Covalent inhibitor information
CovPDB:
CovPDB:COVPDB240
CovPDB warhead:
Ester
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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