2,3-Butanedione

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	3257440a-51e2-4243-944b-3591799ca398
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Alpha-diketones
IUPAC Name	butane-2,3-dione
SMILES (Canonical)	CC(=O)C(=O)C
SMILES (Isomeric)	CC(=O)C(=O)C
InChI	InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
InChI Key	QSJXEFYPDANLFS-UHFFFAOYSA-N
Popularity	6,987 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₆O₂
Molecular Weight	86.09 g/mol
Exact Mass	86.036779430 g/mol
Topological Polar Surface Area (TPSA)	34.10 Å²
XlogP	-1.30
Atomic LogP (AlogP)	0.16
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	1

Synonyms

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diacetyl

biacetyl

Butane-2,3-dione

431-03-8

dimethylglyoxal

Butanedione

dimethyl diketone

2,3-diketobutane

Dimethyl glyoxal

2,3-Butadione

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	+	0.9868	98.68%
Caco-2	+	0.5554	55.54%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7560	75.60%
OATP2B1 inhibitior	-	0.8738	87.38%
OATP1B1 inhibitior	+	0.9785	97.85%
OATP1B3 inhibitior	+	0.9644	96.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9322	93.22%
P-glycoprotein inhibitior	-	0.9832	98.32%
P-glycoprotein substrate	-	0.9957	99.57%
CYP3A4 substrate	-	0.7868	78.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8141	81.41%
CYP3A4 inhibition	-	0.9728	97.28%
CYP2C9 inhibition	-	0.9376	93.76%
CYP2C19 inhibition	-	0.9294	92.94%
CYP2D6 inhibition	-	0.9437	94.37%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9988	99.88%
CYP inhibitory promiscuity	-	0.9484	94.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5830	58.30%
Carcinogenicity (trinary)	Non-required	0.7465	74.65%
Eye corrosion	+	0.9964	99.64%
Eye irritation	+	0.9886	98.86%
Skin irritation	+	0.8847	88.47%
Skin corrosion	+	0.5887	58.87%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7626	76.26%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.8875	88.75%
skin sensitisation	+	0.9124	91.24%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.7702	77.02%
Acute Oral Toxicity (c)	III	0.8776	87.76%
Estrogen receptor binding	-	0.9603	96.03%
Androgen receptor binding	-	0.8688	86.88%
Thyroid receptor binding	-	0.8488	84.88%
Glucocorticoid receptor binding	-	0.9388	93.88%
Aromatase binding	-	0.8910	89.10%
PPAR gamma	-	0.9624	96.24%
Honey bee toxicity	-	0.9498	94.98%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.9400	94.00%
Fish aquatic toxicity	-	0.8377	83.77%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293256	P40225	Thrombopoietin	10000 nM 10000 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL1963	P16473	Thyroid stimulating hormone receptor	3981.1 nM 3981.1 nM	Potency Potency	via CMAUP via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.12%	96.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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Aizoon africanum

Alangium premnifolium