2-Methylfuroic acid

Details

• Internal ID: 0eafc8cd-493b-49ea-b99c-f590d33a2b6e
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: 2-methyl-3H-furan-2-carboxylic acid
• SMILES (Canonical): CC1(CC=CO1)C(=O)O
• SMILES (Isomeric): CC1(CC=CO1)C(=O)O
• InChI: InChI=1S/C6H8O3/c1-6(5(7)8)3-2-4-9-6/h2,4H,3H2,1H3,(H,7,8)
• InChI Key: QGXJTDHPWUQRFT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O₃
• Molecular Weight: 128.13 g/mol
• Exact Mass: 128.047344113 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.76
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• SCHEMBL18204973

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	+	0.7601	76.01%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6333	63.33%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.9431	94.31%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8993	89.93%
P-glycoprotein inhibitior	-	0.9897	98.97%
P-glycoprotein substrate	-	0.9854	98.54%
CYP3A4 substrate	-	0.6487	64.87%
CYP2C9 substrate	-	0.5764	57.64%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.9554	95.54%
CYP2C9 inhibition	-	0.8849	88.49%
CYP2C19 inhibition	-	0.8967	89.67%
CYP2D6 inhibition	-	0.9621	96.21%
CYP1A2 inhibition	-	0.8173	81.73%
CYP2C8 inhibition	-	0.9527	95.27%
CYP inhibitory promiscuity	-	0.9438	94.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.4368	43.68%
Eye corrosion	+	0.5996	59.96%
Eye irritation	+	0.9039	90.39%
Skin irritation	+	0.6196	61.96%
Skin corrosion	+	0.6971	69.71%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.8894	88.94%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	+	0.6586	65.86%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.7439	74.39%
Acute Oral Toxicity (c)	III	0.7506	75.06%
Estrogen receptor binding	-	0.9394	93.94%
Androgen receptor binding	-	0.7730	77.30%
Thyroid receptor binding	-	0.9275	92.75%
Glucocorticoid receptor binding	-	0.9217	92.17%
Aromatase binding	-	0.8721	87.21%
PPAR gamma	-	0.8826	88.26%
Honey bee toxicity	-	0.9709	97.09%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.5194	51.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.27%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	84.05%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.90%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.34%	99.23%

Plants that contains it

• Tamarindus indica

Cross-Links

• PubChem: 14923240
• LOTUS: LTS0046445
• wikiData: Q105220758