5-Methyl furfur-2-al

Details

• Internal ID: dc5a9c19-728f-4ea0-92b3-07661b32e7c1
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: 2,5-dimethyl-3H-furan-2-carbaldehyde
• SMILES (Canonical): CC1=CCC(O1)(C)C=O
• SMILES (Isomeric): CC1=CCC(O1)(C)C=O
• InChI: InChI=1S/C7H10O2/c1-6-3-4-7(2,5-8)9-6/h3,5H,4H2,1-2H3
• InChI Key: XEPYJFCZMVVCRG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀O₂
• Molecular Weight: 126.15 g/mol
• Exact Mass: 126.068079557 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• SCHEMBL1669510

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8981	89.81%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4847	48.47%
OATP2B1 inhibitior	-	0.8670	86.70%
OATP1B1 inhibitior	+	0.9132	91.32%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8827	88.27%
P-glycoprotein inhibitior	-	0.9848	98.48%
P-glycoprotein substrate	-	0.9784	97.84%
CYP3A4 substrate	-	0.6291	62.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7377	73.77%
CYP3A4 inhibition	-	0.9334	93.34%
CYP2C9 inhibition	-	0.8800	88.00%
CYP2C19 inhibition	-	0.7510	75.10%
CYP2D6 inhibition	-	0.9394	93.94%
CYP1A2 inhibition	-	0.5746	57.46%
CYP2C8 inhibition	-	0.9618	96.18%
CYP inhibitory promiscuity	-	0.7305	73.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6944	69.44%
Carcinogenicity (trinary)	Non-required	0.4467	44.67%
Eye corrosion	-	0.6355	63.55%
Eye irritation	+	0.9360	93.60%
Skin irritation	+	0.6643	66.43%
Skin corrosion	-	0.8719	87.19%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7477	74.77%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	+	0.8857	88.57%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.7233	72.33%
Acute Oral Toxicity (c)	III	0.7739	77.39%
Estrogen receptor binding	-	0.9666	96.66%
Androgen receptor binding	-	0.8985	89.85%
Thyroid receptor binding	-	0.9217	92.17%
Glucocorticoid receptor binding	-	0.9387	93.87%
Aromatase binding	-	0.9133	91.33%
PPAR gamma	-	0.8798	87.98%
Honey bee toxicity	-	0.9033	90.33%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.4279	42.79%

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	91.09%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.61%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.40%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.56%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.38%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.22%	96.09%

Plants that contains it

• Gossypium hirsutum
• Paeonia lactiflora
• Paeonia suffruticosa
• Polygala senega

Cross-Links

• PubChem: 53429614
• LOTUS: LTS0206813
• wikiData: Q104253468