But-2-enoic acid

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	f4d5ffe7-0c07-4ced-9cc1-4dac79f78d46
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Straight chain fatty acids
IUPAC Name	but-2-enoic acid
SMILES (Canonical)	CC=CC(=O)O
SMILES (Isomeric)	CC=CC(=O)O
InChI	InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)
InChI Key	LDHQCZJRKDOVOX-UHFFFAOYSA-N
Popularity	114 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)	37.30 Å²
XlogP	0.70
Atomic LogP (AlogP)	0.65
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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.alpha.-Crotonic acid

CH3CH=CHCOOH

DTXSID7027544

CHEBI:17217

Buta-1,2-diene-1,1-diol

113192-18-0

UN 2823

alpha-butenic acid

CHEMBL3185203

DTXSID70764783

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	+	0.9944	99.44%
Caco-2	+	0.8433	84.33%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4810	48.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9425	94.25%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9438	94.38%
P-glycoprotein inhibitior	-	0.9888	98.88%
P-glycoprotein substrate	-	0.9926	99.26%
CYP3A4 substrate	-	0.7813	78.13%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.9152	91.52%
CYP3A4 inhibition	-	0.9748	97.48%
CYP2C9 inhibition	-	0.9526	95.26%
CYP2C19 inhibition	-	0.9816	98.16%
CYP2D6 inhibition	-	0.9707	97.07%
CYP1A2 inhibition	-	0.9227	92.27%
CYP2C8 inhibition	-	0.9906	99.06%
CYP inhibitory promiscuity	-	0.9839	98.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7122	71.22%
Carcinogenicity (trinary)	Non-required	0.7084	70.84%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9895	98.95%
Skin irritation	+	0.9613	96.13%
Skin corrosion	+	1.0000	100.00%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8634	86.34%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.5344	53.44%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5992	59.92%
Acute Oral Toxicity (c)	III	0.8675	86.75%
Estrogen receptor binding	-	0.9492	94.92%
Androgen receptor binding	-	0.8936	89.36%
Thyroid receptor binding	-	0.9115	91.15%
Glucocorticoid receptor binding	-	0.8820	88.20%
Aromatase binding	-	0.9345	93.45%
PPAR gamma	-	0.9096	90.96%
Honey bee toxicity	-	0.9472	94.72%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	-	0.9700	97.00%
Fish aquatic toxicity	-	0.4067	40.67%

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
CHEMBL4040	P28482	MAP kinase ERK2	90.48%	83.82%

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.

Ampelopsis japonica

Capsella bursa-pastoris

Chaenomeles sinensis

Daucus carota

Hansenia weberbaueriana