4-Hydroxyhexan-3-one

Chemical name	4-Hydroxyhexan-3-one
CAS number	4984-85-4
COE number	11108
Flavouring type	substances
FL No.	07.167
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	95609
IUPAC Name	4-hydroxyhexan-3-one
InChI	InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3
InChI Key	SKCYVGUCBRYGTE-UHFFFAOYSA-N
Canonical SMILES	CCC(C(=O)CC)O
Molecular Formula	C6H12O2
Wikipedia	4-hydroxyhexan-3-one

From Pubchem

Property Name	Property Value
Molecular Weight	116.16
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	78.6
CACTVS Substructure Key Fingerprint	A A A D c c B g M A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I C A A A A A g A I A I A Q A A I A A A A A A A A A A A F A A A A A E B I A A A A A Q A A E A A A A A A E A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	37.3
Monoisotopic Mass	116.084
Exact Mass	116.084
XLogP3	None
XLogP3-AA	0.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9460
Human Intestinal Absorption	HIA+	0.9969
Caco-2 Permeability	Caco2+	0.6421
P-glycoprotein Substrate	Non-substrate	0.6898
P-glycoprotein Inhibitor	Non-inhibitor	0.7789
P-glycoprotein Inhibitor	Non-inhibitor	0.8677
Renal Organic Cation Transporter	Non-inhibitor	0.9553
Distribution
Subcellular localization	Mitochondria	0.7441
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8656
CYP450 2D6 Substrate	Non-substrate	0.8898
CYP450 3A4 Substrate	Non-substrate	0.6882
CYP450 1A2 Inhibitor	Non-inhibitor	0.7626
CYP450 2C9 Inhibitor	Non-inhibitor	0.9022
CYP450 2D6 Inhibitor	Non-inhibitor	0.9349
CYP450 2C19 Inhibitor	Non-inhibitor	0.8964
CYP450 3A4 Inhibitor	Non-inhibitor	0.9425
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9386
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9764
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8209
AMES Toxicity	Non AMES toxic	0.7084
Carcinogens	Carcinogens	0.5861
Fish Toxicity	Low FHMT	0.7760
Tetrahymena Pyriformis Toxicity	High TPT	0.9522
Honey Bee Toxicity	High HBT	0.7130
Biodegradation	Ready biodegradable	0.8430
Acute Oral Toxicity	III	0.7450
Carcinogenicity (Three-class)	Non-required	0.6912

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.2818	LogS
Caco-2 Permeability	1.1734	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4202	LD50, mol/kg
Fish Toxicity	3.9198	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2712	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Acyloins
Alternative Parents	Organic oxides Hydrocarbon derivatives Secondary alcohols Alpha-hydroxy ketones
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acyloin - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Organic oxide - Hydrocarbon derivative - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as acyloins. These are organic compounds containing an alpha hydroxy ketone. Acyloins are formally derived from reductive coupling of carboxylic acyl groups.