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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL448896
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C6H14O

Additional synonyms for CHEMBL448896 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)CC(C)O
Standard InChI InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3

Structural Alerts

There are no structural alerts for CHEMBL448896

Alternate Forms of Compound in ChEMBL


Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
102.2 102.1045 1.6 2 20.23 NEUTRAL

HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0

ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.55 1.55 0 7 0.56

Compound Cross References

PubChem SID: 144207634 SID: 144210403
Wikipedia 4-Methyl-2-pentanol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL448896

ACToR 108-11-2
eMolecules 478540
IBM Patent System AFDA97A63FC4E95882F79A5DC5554EF8
IBM Patents EP1338596B1 US5916986 US4748283 US4396783 US5972552 EP0016446A1 EP0713897B1 US4677003 EP2248811A1 US5763236 US4828686 EP0225535A2 US20040198609 US6750232 WO2006092433A1 EP2240533A1 WO2007006566A1 US20100099714 US20080031972 EP1273345A2 US7078405 US5746909 WO2010092181A1 USRE38188 US20080248648 USRE32779 US20080032202 US20040109853 EP0731079B1 US5951875 US4519926 EP2061781A1 WO2010078294A1 US4369133 WO2009074351A2 US20070010542 US5780506 US20090171053 EP0039543A1 WO2009133178A1 WO2003063902A2 US20030019051 EP0957685A1 EP0960100B1 US4023983 US6566028 US4315869 EP2248804A1 US4476243 US6599356 EP1740668A1 US6352959 EP1942150A1 EP1206937A1 WO1999021827A1 US4732668 EP2003350A2 US20060177577 US4441993 US20050058689 EP0876351A1 WO2009077015A1 WO2008090156A1 EP0788479A1 EP1479670B1 WO2009123487A1 EP0612764A1 EP1077954A1 WO2004022628A1 WO2006026784A1 EP0801335A1 EP1354602A1 EP1322640A1 WO2009077500A2 US20100248317 WO2009097346A2 US20030187269 US6420439 US20070259287 US20090018331 WO2006105159A2 US4092170 US20070093635 WO2009085424A1 US20040242911 EP1947164A1 US20030130378 EP1613686A1 EP0349818B1 US20100311940 EP1480967B8 US6124459 EP1347969A1 WO2005030913A1 EP1135385A1 US5776349 US4122258 WO2009145824A2 US20050014662 EP1528077A1
MolPort MolPort-001-793-693
Nikkaji J2.414G
PubChem 7910
PubChem: Thomson Pharma 15170474

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