2-Methyl-5-[(2R,5R)-2-methyl-5-(propan-2-yl)oxolan-2-yl]furan

Details

• Internal ID: b28229be-0c92-40da-a217-71ca56c3d3fb
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 2-methyl-5-[(2R,5R)-2-methyl-5-propan-2-yloxolan-2-yl]furan
• InChI: InChI=1S/C13H20O2/c1-9(2)11-7-8-13(4,15-11)12-6-5-10(3)14-12/h5-6,9,11H,7-8H2,1-4H3/t11-,13-/m1/s1
• InChI Key: OTCYDBRXABTHJM-DGCLKSJQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• DTXSID80788793
• 2-Methyl-5-[(2R,5R)-2-methyl-5-(propan-2-yl)oxolan-2-yl]furan

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.7480	74.80%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5851	58.51%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.9585	95.85%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9140	91.40%
P-glycoprotein inhibitior	-	0.9287	92.87%
P-glycoprotein substrate	-	0.8689	86.89%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.6903	69.03%
CYP3A4 inhibition	-	0.8948	89.48%
CYP2C9 inhibition	-	0.7932	79.32%
CYP2C19 inhibition	-	0.7194	71.94%
CYP2D6 inhibition	-	0.9140	91.40%
CYP1A2 inhibition	-	0.6995	69.95%
CYP2C8 inhibition	-	0.8591	85.91%
CYP inhibitory promiscuity	-	0.7844	78.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.4280	42.80%
Eye corrosion	-	0.8659	86.59%
Eye irritation	-	0.8155	81.55%
Skin irritation	-	0.5443	54.43%
Skin corrosion	-	0.9162	91.62%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6576	65.76%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5107	51.07%
skin sensitisation	+	0.5675	56.75%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7444	74.44%
Nephrotoxicity	+	0.4781	47.81%
Acute Oral Toxicity (c)	III	0.5750	57.50%
Estrogen receptor binding	-	0.7114	71.14%
Androgen receptor binding	-	0.6115	61.15%
Thyroid receptor binding	-	0.7306	73.06%
Glucocorticoid receptor binding	-	0.7055	70.55%
Aromatase binding	-	0.7651	76.51%
PPAR gamma	-	0.8321	83.21%
Honey bee toxicity	-	0.8633	86.33%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.5823	58.23%

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	89.47%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.38%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.50%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.06%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.89%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.76%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.66%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.96%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.05%	93.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.44%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.15%	95.56%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 71365374
• LOTUS: LTS0229547
• wikiData: Q82755830