Acetoin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	4962cb49-cc0f-4030-8042-b6bdd6ce87a5
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Acyloins
IUPAC Name	3-hydroxybutan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
InChI Key	ROWKJAVDOGWPAT-UHFFFAOYSA-N
Popularity	5,319 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₈O₂
Molecular Weight	88.11 g/mol
Exact Mass	88.052429494 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	-0.30
Atomic LogP (AlogP)	-0.04
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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3-hydroxy-2-butanone

513-86-0

3-hydroxybutan-2-one

Dimethylketol

Acetyl methyl carbinol

acetylmethylcarbinol

2,3-Butanolone

2-Butanone, 3-hydroxy-

2-Hydroxy-3-butanone

1-Hydroxyethyl methyl ketone

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	-	0.7950	79.50%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7623	76.23%
OATP2B1 inhibitior	-	0.8655	86.55%
OATP1B1 inhibitior	+	0.9643	96.43%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9218	92.18%
P-glycoprotein inhibitior	-	0.9865	98.65%
P-glycoprotein substrate	-	0.9906	99.06%
CYP3A4 substrate	-	0.7974	79.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7792	77.92%
CYP3A4 inhibition	-	0.9561	95.61%
CYP2C9 inhibition	-	0.9552	95.52%
CYP2C19 inhibition	-	0.9377	93.77%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.9059	90.59%
CYP2C8 inhibition	-	0.9991	99.91%
CYP inhibitory promiscuity	-	0.9656	96.56%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	+	0.6183	61.83%
Carcinogenicity (trinary)	Non-required	0.7677	76.77%
Eye corrosion	+	0.9972	99.72%
Eye irritation	+	0.9459	94.59%
Skin irritation	+	0.8906	89.06%
Skin corrosion	+	0.8045	80.45%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8273	82.73%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.5343	53.43%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.7470	74.70%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5567	55.67%
Acute Oral Toxicity (c)	III	0.8560	85.60%
Estrogen receptor binding	-	0.9277	92.77%
Androgen receptor binding	-	0.8864	88.64%
Thyroid receptor binding	-	0.8403	84.03%
Glucocorticoid receptor binding	-	0.8909	89.09%
Aromatase binding	-	0.9001	90.01%
PPAR gamma	-	0.9063	90.63%
Honey bee toxicity	-	0.9353	93.53%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	-	0.9500	95.00%
Fish aquatic toxicity	-	0.8966	89.66%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.78%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.75%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	87.25%	83.82%
CHEMBL2581	P07339	Cathepsin D	86.90%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.08%	94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.