2-Methylfurfural

Details

• Internal ID: 2f845549-e24a-49db-ad2f-92b509523c75
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: 2-methyl-3H-furan-2-carbaldehyde
• SMILES (Canonical): CC1(CC=CO1)C=O
• SMILES (Isomeric): CC1(CC=CO1)C=O
• InChI: InChI=1S/C6H8O2/c1-6(5-7)3-2-4-8-6/h2,4-5H,3H2,1H3
• InChI Key: WVHJBVPYIIBODU-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O₂
• Molecular Weight: 112.13 g/mol
• Exact Mass: 112.052429494 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• SCHEMBL2008887

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.9096	90.96%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4610	46.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9276	92.76%
OATP1B3 inhibitior	+	0.9599	95.99%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8923	89.23%
P-glycoprotein inhibitior	-	0.9861	98.61%
P-glycoprotein substrate	-	0.9727	97.27%
CYP3A4 substrate	-	0.6316	63.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7488	74.88%
CYP3A4 inhibition	-	0.9554	95.54%
CYP2C9 inhibition	-	0.8543	85.43%
CYP2C19 inhibition	-	0.7098	70.98%
CYP2D6 inhibition	-	0.9524	95.24%
CYP1A2 inhibition	-	0.6533	65.33%
CYP2C8 inhibition	-	0.9681	96.81%
CYP inhibitory promiscuity	-	0.7432	74.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7044	70.44%
Carcinogenicity (trinary)	Warning	0.5299	52.99%
Eye corrosion	+	0.8143	81.43%
Eye irritation	+	0.9891	98.91%
Skin irritation	+	0.6999	69.99%
Skin corrosion	-	0.5931	59.31%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8512	85.12%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.8711	87.11%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.7694	76.94%
Nephrotoxicity	+	0.8148	81.48%
Acute Oral Toxicity (c)	III	0.8668	86.68%
Estrogen receptor binding	-	0.9359	93.59%
Androgen receptor binding	-	0.8769	87.69%
Thyroid receptor binding	-	0.8995	89.95%
Glucocorticoid receptor binding	-	0.8840	88.40%
Aromatase binding	-	0.8854	88.54%
PPAR gamma	-	0.9204	92.04%
Honey bee toxicity	-	0.8408	84.08%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.7321	73.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	89.35%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.23%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.09%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.00%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.96%	96.09%

Plants that contains it

• Cynara cardunculus
• Inula racemosa
• Mangifera indica
• Psidium guajava
• Spondias mombin
• Vaccinium corymbosum

Cross-Links

• PubChem: 87195639
• LOTUS: LTS0245708
• wikiData: Q105313512