[5-[[5-(Furan-3-yl)-2-methyloxolan-2-yl]methyl]furan-3-yl]methanol

Details

• Internal ID: a0a04d09-5286-4bcc-ae32-0d023577136e
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: [5-[[5-(furan-3-yl)-2-methyloxolan-2-yl]methyl]furan-3-yl]methanol
• InChI: InChI=1S/C15H18O4/c1-15(7-13-6-11(8-16)9-18-13)4-2-14(19-15)12-3-5-17-10-12/h3,5-6,9-10,14,16H,2,4,7-8H2,1H3
• InChI Key: MKVPSLGZDZXYME-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.70 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9718	97.18%
Caco-2	+	0.5302	53.02%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6721	67.21%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.7283	72.83%
OATP1B3 inhibitior	+	0.9359	93.59%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6690	66.90%
P-glycoprotein inhibitior	-	0.8213	82.13%
P-glycoprotein substrate	-	0.8170	81.70%
CYP3A4 substrate	+	0.5546	55.46%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.7162	71.62%
CYP3A4 inhibition	-	0.8698	86.98%
CYP2C9 inhibition	-	0.7807	78.07%
CYP2C19 inhibition	-	0.8155	81.55%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	-	0.8157	81.57%
CYP2C8 inhibition	+	0.4804	48.04%
CYP inhibitory promiscuity	-	0.8493	84.93%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5223	52.23%
Eye corrosion	-	0.9674	96.74%
Eye irritation	-	0.8477	84.77%
Skin irritation	-	0.7427	74.27%
Skin corrosion	-	0.9598	95.98%
Ames mutagenesis	-	0.7140	71.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.7106	71.06%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5476	54.76%
skin sensitisation	-	0.8733	87.33%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5976	59.76%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.8091	80.91%
Acute Oral Toxicity (c)	III	0.6573	65.73%
Estrogen receptor binding	+	0.7677	76.77%
Androgen receptor binding	+	0.5235	52.35%
Thyroid receptor binding	-	0.6969	69.69%
Glucocorticoid receptor binding	+	0.6011	60.11%
Aromatase binding	+	0.5785	57.85%
PPAR gamma	+	0.6511	65.11%
Honey bee toxicity	-	0.9112	91.12%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8306	83.06%

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	96.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.56%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.98%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.29%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.56%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.27%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.30%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.66%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.62%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.14%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162897602
• LOTUS: LTS0190939
• wikiData: Q105166251