(-)-Ethyl nonactate

Details

• Internal ID: ffe2fe32-12f1-4299-96f3-9fd5bfaeb7e9
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: ethyl (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxypropyl]oxolan-2-yl]propanoate
• InChI: InChI=1S/C12H22O4/c1-4-15-12(14)9(3)11-6-5-10(16-11)7-8(2)13/h8-11,13H,4-7H2,1-3H3/t8-,9+,10-,11+/m0/s1
• InChI Key: TYLXUBSIWBBGAA-ZRUFSTJUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₄
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9739	97.39%
Caco-2	+	0.6349	63.49%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6657	66.57%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.9491	94.91%
OATP1B3 inhibitior	+	0.9354	93.54%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8827	88.27%
P-glycoprotein inhibitior	-	0.9359	93.59%
P-glycoprotein substrate	-	0.9468	94.68%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.6787	67.87%
CYP2C9 inhibition	-	0.7493	74.93%
CYP2C19 inhibition	-	0.7835	78.35%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	-	0.8008	80.08%
CYP2C8 inhibition	-	0.9552	95.52%
CYP inhibitory promiscuity	-	0.8019	80.19%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6915	69.15%
Eye corrosion	-	0.9282	92.82%
Eye irritation	-	0.8420	84.20%
Skin irritation	-	0.6705	67.05%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.6744	67.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.7559	75.59%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5301	53.01%
skin sensitisation	-	0.8575	85.75%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.6386	63.86%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.6021	60.21%
Acute Oral Toxicity (c)	III	0.6382	63.82%
Estrogen receptor binding	-	0.5910	59.10%
Androgen receptor binding	-	0.8245	82.45%
Thyroid receptor binding	-	0.6601	66.01%
Glucocorticoid receptor binding	-	0.5199	51.99%
Aromatase binding	-	0.7698	76.98%
PPAR gamma	-	0.6941	69.41%
Honey bee toxicity	-	0.9535	95.35%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.8700	87.00%

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	96.01%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.04%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.45%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.16%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.67%	96.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.84%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.60%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.93%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.34%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.53%	97.21%
CHEMBL5255	O00206	Toll-like receptor 4	82.72%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.60%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.25%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.90%	93.56%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.24%	97.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587982
• LOTUS: LTS0020772
• wikiData: Q105267405