5-Methyl-5-(5-methylfuran-2-yl)oxolan-2-one

Details

• Internal ID: 6a692a82-b1a9-4879-b3b8-5a7e5073de05
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-methyl-5-(5-methylfuran-2-yl)oxolan-2-one
• SMILES (Canonical): CC1=CC=C(O1)C2(CCC(=O)O2)C
• SMILES (Isomeric): CC1=CC=C(O1)C2(CCC(=O)O2)C
• InChI: InChI=1S/C10H12O3/c1-7-3-4-8(12-7)10(2)6-5-9(11)13-10/h3-4H,5-6H2,1-2H3
• InChI Key: ZQHMVQITCFVJFA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9902	99.02%
Caco-2	+	0.8316	83.16%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7648	76.48%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9411	94.11%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.8197	81.97%
P-glycoprotein inhibitior	-	0.9791	97.91%
P-glycoprotein substrate	-	0.9628	96.28%
CYP3A4 substrate	-	0.5145	51.45%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.8768	87.68%
CYP2C9 inhibition	-	0.8677	86.77%
CYP2C19 inhibition	-	0.8738	87.38%
CYP2D6 inhibition	-	0.9314	93.14%
CYP1A2 inhibition	-	0.7527	75.27%
CYP2C8 inhibition	-	0.9390	93.90%
CYP inhibitory promiscuity	-	0.9289	92.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4913	49.13%
Eye corrosion	-	0.9108	91.08%
Eye irritation	+	0.8376	83.76%
Skin irritation	-	0.5730	57.30%
Skin corrosion	-	0.7927	79.27%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5289	52.89%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.7013	70.13%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7444	74.44%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6111	61.11%
Estrogen receptor binding	-	0.8945	89.45%
Androgen receptor binding	-	0.6927	69.27%
Thyroid receptor binding	-	0.8567	85.67%
Glucocorticoid receptor binding	-	0.8396	83.96%
Aromatase binding	-	0.7811	78.11%
PPAR gamma	-	0.8737	87.37%
Honey bee toxicity	-	0.9313	93.13%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.6875	68.75%

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	92.24%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.46%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.24%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.25%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.43%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.30%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.01%	94.00%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 86168066
• LOTUS: LTS0117881
• wikiData: Q105381478