2-Furoate

Details

• Internal ID: a70e3ed8-3f84-4efe-a071-e92aa5cfaeaa
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids
• IUPAC Name: furan-2-carboxylate
• 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)/p-1
• InChI Key: SMNDYUVBFMFKNZ-UHFFFAOYSA-M
• Popularity: 66 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₃O₃-
• Molecular Weight: 111.08 g/mol
• Exact Mass: 111.008218953 g/mol
• Topological Polar Surface Area (TPSA): 53.30 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -0.36
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• furan-2-carboxylate
• 2-Furancarboxylate
• -Furancarboxylic acid
• CHEBI:16739
• A842479
• Q27102053

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9680	96.80%
Caco-2	+	0.7874	78.74%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7184	71.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9494	94.94%
OATP1B3 inhibitior	+	0.9537	95.37%
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	-	0.9934	99.34%
CYP3A4 substrate	-	0.7208	72.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8783	87.83%
CYP3A4 inhibition	-	0.9837	98.37%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.8185	81.85%
CYP2D6 inhibition	-	0.9354	93.54%
CYP1A2 inhibition	-	0.5203	52.03%
CYP2C8 inhibition	-	0.9350	93.50%
CYP inhibitory promiscuity	-	0.8440	84.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7417	74.17%
Carcinogenicity (trinary)	Non-required	0.4392	43.92%
Eye corrosion	+	0.9209	92.09%
Eye irritation	+	0.9957	99.57%
Skin irritation	+	0.8039	80.39%
Skin corrosion	-	0.6371	63.71%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9074	90.74%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.4915	49.15%
Acute Oral Toxicity (c)	II	0.5486	54.86%
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	-	0.9711	97.11%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.4584	45.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.26%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.66%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.19%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.62%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.27%	99.17%

Plants that contains it

• Artemisia capillaris
• Artemisia scoparia
• Atractylodes lancea
• Cornus officinalis
• Ocimum basilicum
• Trifolium pratense

Cross-Links

• PubChem: 5460151
• NPASS: NPC311988