2-Furoic 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	9bc6a9c9-a9bb-4dc9-94dd-57c074cf7f05
Taxonomy	Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids
IUPAC Name	furan-2-carboxylic acid
SMILES (Canonical)	C1=COC(=C1)C(=O)O
SMILES (Isomeric)	C1=COC(=C1)C(=O)O
InChI	InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
InChI Key	SMNDYUVBFMFKNZ-UHFFFAOYSA-N
Popularity	1,611 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅H₄O₃
Molecular Weight	112.08 g/mol
Exact Mass	112.016043985 g/mol
Topological Polar Surface Area (TPSA)	50.40 Å²
XlogP	0.50
Atomic LogP (AlogP)	0.98
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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Furan-2-carboxylic acid

88-14-2

2-Furancarboxylic acid

Pyromucic acid

2-Carboxyfuran

Furancarboxylic acid

FUROIC ACID

alpha-Furoic acid

2-furanoic acid

alpha-Furancarboxylic acid

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	+	0.9840	98.40%
Caco-2	+	0.7874	78.74%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6977	69.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9615	96.15%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9679	96.79%
P-glycoprotein inhibitior	-	0.9851	98.51%
P-glycoprotein substrate	-	0.9952	99.52%
CYP3A4 substrate	-	0.7984	79.84%
CYP2C9 substrate	-	0.8078	80.78%
CYP2D6 substrate	-	0.8969	89.69%
CYP3A4 inhibition	-	0.9826	98.26%
CYP2C9 inhibition	-	0.9562	95.62%
CYP2C19 inhibition	-	0.9394	93.94%
CYP2D6 inhibition	-	0.9660	96.60%
CYP1A2 inhibition	-	0.6807	68.07%
CYP2C8 inhibition	-	0.9547	95.47%
CYP inhibitory promiscuity	-	0.9404	94.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7617	76.17%
Carcinogenicity (trinary)	Non-required	0.4336	43.36%
Eye corrosion	+	0.9173	91.73%
Eye irritation	+	0.9957	99.57%
Skin irritation	+	0.8624	86.24%
Skin corrosion	+	0.5112	51.12%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9074	90.74%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.5803	58.03%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4914	49.14%
Acute Oral Toxicity (c)	II	0.5412	54.12%
Estrogen receptor binding	-	0.9334	93.34%
Androgen receptor binding	-	0.9375	93.75%
Thyroid receptor binding	-	0.8888	88.88%
Glucocorticoid receptor binding	-	0.9090	90.90%
Aromatase binding	-	0.8948	89.48%
PPAR gamma	-	0.7951	79.51%
Honey bee toxicity	-	0.9807	98.07%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.5655	56.55%

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.78%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.54%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	81.07%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.69%	98.95%

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.

Cremastra appendiculata

Diospyros kaki

Forsythia suspensa

Forsythia viridissima

Homalomena occulta