3-Methyl-2-furoic acid

Details

• Internal ID: 570c0c61-f0db-4a9d-824d-71a971d90f07
• Taxonomy: Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids
• IUPAC Name: 3-methylfuran-2-carboxylic acid
• SMILES (Canonical): CC1=C(OC=C1)C(=O)O
• SMILES (Isomeric): CC1=C(OC=C1)C(=O)O
• InChI: InChI=1S/C6H6O3/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
• InChI Key: BNYIQEFWGSXIKQ-UHFFFAOYSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆O₃
• Molecular Weight: 126.11 g/mol
• Exact Mass: 126.031694049 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.29
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 4412-96-8
• 3-Methylfuran-2-carboxylic acid
• 2-Furancarboxylic acid, 3-methyl-
• 3-methyl-2-furancarboxylic acid
• MFCD00014111
• UNII-5JP68392HM
• 3-methyl-furan-2-carboxylic acid
• 5JP68392HM
• EINECS 224-571-2
• NSC-508742
• methylpyromucic acid
• NSC508742
• 3-Methyl furoic acid
• 3-Methylpyromucic Acid
• 3-Methyl-2-furanoic acid
• NCIOpen2_003774
• 3-methylfuranylcarboxylic acid
• SCHEMBL353929
• 3-Methylfuran-2-carboxylicacid
• 3-methyluran-2-carboxylic acid
• 3-Methyl-2-furoic acid, 97%
• DTXSID90196047
• CHEBI:194895
• AMY11077
• GEO-01842
• AKOS001208899
• AB01137
• NSC 508742
• AC-26702
• SY027534
• TS-01650
• A7028
• CS-0059276
• FT-0616065
• M2376
• EN300-23429
• AB-337/25021043
• W-200376
• Q27262454
• F8880-3986
• Z147652428

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9856	98.56%
Caco-2	+	0.7946	79.46%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8295	82.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9759	97.59%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9505	95.05%
P-glycoprotein inhibitior	-	0.9768	97.68%
P-glycoprotein substrate	-	0.9944	99.44%
CYP3A4 substrate	-	0.7672	76.72%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.9260	92.60%
CYP3A4 inhibition	-	0.9793	97.93%
CYP2C9 inhibition	-	0.9380	93.80%
CYP2C19 inhibition	-	0.9162	91.62%
CYP2D6 inhibition	-	0.9775	97.75%
CYP1A2 inhibition	-	0.5773	57.73%
CYP2C8 inhibition	-	0.9295	92.95%
CYP inhibitory promiscuity	-	0.8708	87.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4915	49.15%
Eye corrosion	+	0.7196	71.96%
Eye irritation	+	0.9834	98.34%
Skin irritation	+	0.7333	73.33%
Skin corrosion	-	0.5806	58.06%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8388	83.88%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5704	57.04%
Acute Oral Toxicity (c)	III	0.4548	45.48%
Estrogen receptor binding	-	0.9605	96.05%
Androgen receptor binding	-	0.8928	89.28%
Thyroid receptor binding	-	0.8795	87.95%
Glucocorticoid receptor binding	-	0.9390	93.90%
Aromatase binding	-	0.8622	86.22%
PPAR gamma	-	0.8071	80.71%
Honey bee toxicity	-	0.9854	98.54%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.6833	68.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	87.96%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.36%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.31%	99.23%
CHEMBL2581	P07339	Cathepsin D	81.01%	98.95%

Plants that contains it

• Isatis tinctoria

Cross-Links

• PubChem: 78127
• NPASS: NPC35046