3,6-Dimethyl-4H-furo[3,2-c]pyran-4-one

Details

• Internal ID: c4ce8590-04f8-4681-825d-a657f5ee18a8
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 3,6-dimethylfuro[3,2-c]pyran-4-one
• SMILES (Canonical): CC1=CC2=C(C(=CO2)C)C(=O)O1
• SMILES (Isomeric): CC1=CC2=C(C(=CO2)C)C(=O)O1
• InChI: InChI=1S/C9H8O3/c1-5-4-11-7-3-6(2)12-9(10)8(5)7/h3-4H,1-2H3
• InChI Key: RKRKJKYUXVQANK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O₃
• Molecular Weight: 164.16 g/mol
• Exact Mass: 164.047344113 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.00
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• RKRKJKYUXVQANK-UHFFFAOYSA-N
• 3,6-Dimethyl(4H)furo[3,2-c]pyran-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9944	99.44%
Caco-2	+	0.7783	77.83%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6628	66.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9582	95.82%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9193	91.93%
P-glycoprotein inhibitior	-	0.9506	95.06%
P-glycoprotein substrate	-	0.9595	95.95%
CYP3A4 substrate	-	0.6325	63.25%
CYP2C9 substrate	-	0.6220	62.20%
CYP2D6 substrate	-	0.8867	88.67%
CYP3A4 inhibition	+	0.5189	51.89%
CYP2C9 inhibition	-	0.9136	91.36%
CYP2C19 inhibition	-	0.7837	78.37%
CYP2D6 inhibition	-	0.7942	79.42%
CYP1A2 inhibition	+	0.8516	85.16%
CYP2C8 inhibition	-	0.9505	95.05%
CYP inhibitory promiscuity	-	0.8368	83.68%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9419	94.19%
Carcinogenicity (trinary)	Non-required	0.5011	50.11%
Eye corrosion	-	0.8146	81.46%
Eye irritation	+	0.9647	96.47%
Skin irritation	+	0.7269	72.69%
Skin corrosion	-	0.9561	95.61%
Ames mutagenesis	-	0.5464	54.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.7349	73.49%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7405	74.05%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5737	57.37%
Acute Oral Toxicity (c)	III	0.5397	53.97%
Estrogen receptor binding	-	0.8791	87.91%
Androgen receptor binding	+	0.5290	52.90%
Thyroid receptor binding	-	0.8037	80.37%
Glucocorticoid receptor binding	-	0.7741	77.41%
Aromatase binding	-	0.6395	63.95%
PPAR gamma	-	0.7530	75.30%
Honey bee toxicity	-	0.8966	89.66%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.7901	79.01%

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	91.08%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.68%	93.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.63%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.18%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.42%	94.00%
CHEMBL2581	P07339	Cathepsin D	85.78%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.54%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.58%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.96%	86.33%

Plants that contains it

• Illicium verum

Cross-Links

• PubChem: 596372
• NPASS: NPC3444