1-[3-[2-(Furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylpent-3-en-1-ol

Details

• Internal ID: cfdeeb33-a08a-4de7-817e-edfce2c0c1bc
• Taxonomy: Organoheterocyclic compounds > Heteroaromatic compounds
• IUPAC Name: 1-[3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylpent-3-en-1-ol
• InChI: InChI=1S/C15H22O3/c1-11(2)4-6-13(16)15(3)14(18-15)7-5-12-8-9-17-10-12/h4,8-10,13-14,16H,5-7H2,1-3H3
• InChI Key: DSRTWXPTDMNNHB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 45.90 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9784	97.84%
Caco-2	+	0.7747	77.47%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5336	53.36%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.7633	76.33%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6570	65.70%
P-glycoprotein inhibitior	-	0.9057	90.57%
P-glycoprotein substrate	-	0.6994	69.94%
CYP3A4 substrate	+	0.5058	50.58%
CYP2C9 substrate	-	0.7817	78.17%
CYP2D6 substrate	-	0.7100	71.00%
CYP3A4 inhibition	-	0.8099	80.99%
CYP2C9 inhibition	-	0.6777	67.77%
CYP2C19 inhibition	-	0.6412	64.12%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.6586	65.86%
CYP2C8 inhibition	+	0.4721	47.21%
CYP inhibitory promiscuity	-	0.6450	64.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.5191	51.91%
Eye corrosion	-	0.9770	97.70%
Eye irritation	-	0.8528	85.28%
Skin irritation	-	0.5743	57.43%
Skin corrosion	-	0.9064	90.64%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6502	65.02%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.5320	53.20%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8100	81.00%
Acute Oral Toxicity (c)	III	0.5465	54.65%
Estrogen receptor binding	+	0.7077	70.77%
Androgen receptor binding	-	0.5714	57.14%
Thyroid receptor binding	-	0.6498	64.98%
Glucocorticoid receptor binding	+	0.7053	70.53%
Aromatase binding	-	0.6613	66.13%
PPAR gamma	+	0.7575	75.75%
Honey bee toxicity	-	0.8667	86.67%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7548	75.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.17%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.92%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.39%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.09%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.19%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	89.79%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.88%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.34%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.71%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.34%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85158159
• LOTUS: LTS0097297
• wikiData: Q104987982