1-[3-(2-Hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol

Details

• Internal ID: b899f46f-0f9c-4393-846d-53c9bd4459c5
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 1-[3-(2-hydroxyethyl)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]propan-1-ol
• SMILES (Canonical): CCC(C1CC2C(COC2O1)CCO)O
• SMILES (Isomeric): CCC(C1CC2C(COC2O1)CCO)O
• InChI: InChI=1S/C11H20O4/c1-2-9(13)10-5-8-7(3-4-12)6-14-11(8)15-10/h7-13H,2-6H2,1H3
• InChI Key: VXIIRJCZVXPOSH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₄
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.13615911 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.52
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9304	93.04%
Caco-2	-	0.5452	54.52%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4987	49.87%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9036	90.36%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9413	94.13%
P-glycoprotein inhibitior	-	0.9669	96.69%
P-glycoprotein substrate	-	0.7171	71.71%
CYP3A4 substrate	-	0.5295	52.95%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7365	73.65%
CYP3A4 inhibition	-	0.9489	94.89%
CYP2C9 inhibition	-	0.8623	86.23%
CYP2C19 inhibition	-	0.7934	79.34%
CYP2D6 inhibition	-	0.9269	92.69%
CYP1A2 inhibition	-	0.8244	82.44%
CYP2C8 inhibition	-	0.8551	85.51%
CYP inhibitory promiscuity	-	0.9250	92.50%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5206	52.06%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.8739	87.39%
Skin irritation	-	0.7889	78.89%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	+	0.5122	51.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.6440	64.40%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5215	52.15%
skin sensitisation	-	0.9146	91.46%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7735	77.35%
Acute Oral Toxicity (c)	III	0.6233	62.33%
Estrogen receptor binding	-	0.7462	74.62%
Androgen receptor binding	-	0.7719	77.19%
Thyroid receptor binding	+	0.5172	51.72%
Glucocorticoid receptor binding	-	0.5267	52.67%
Aromatase binding	-	0.7955	79.55%
PPAR gamma	-	0.7410	74.10%
Honey bee toxicity	-	0.8611	86.11%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.7571	75.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.08%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.93%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.25%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.46%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.00%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	86.16%	89.63%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.81%	97.21%
CHEMBL2581	P07339	Cathepsin D	83.59%	98.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.33%	95.58%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.29%	97.29%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.24%	89.00%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.11%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163072222
• LOTUS: LTS0083132
• wikiData: Q105298523