2-(1-Carboxyethoxy)propanoic acid

Details

• Internal ID: ad3e8ca9-c092-4b69-95c4-f00680afd86e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: 2-(1-carboxyethoxy)propanoic acid
• SMILES (Canonical): CC(C(=O)O)OC(C)C(=O)O
• SMILES (Isomeric): CC(C(=O)O)OC(C)C(=O)O
• InChI: InChI=1S/C6H10O5/c1-3(5(7)8)11-4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
• InChI Key: FBYFHODQAUBIOO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₅
• Molecular Weight: 162.14 g/mol
• Exact Mass: 162.05282342 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.05
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• Propanoic acid, 2,2'-oxybis-
• 2-(1-CARBOXYETHOXY)PROPANOIC ACID
• 2,2'-Oxydipropionic acid
• SCHEMBL375633
• EN300-7707252

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8408	84.08%
Caco-2	-	0.8583	85.83%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8765	87.65%
OATP2B1 inhibitior	-	0.8452	84.52%
OATP1B1 inhibitior	+	0.9654	96.54%
OATP1B3 inhibitior	+	0.9535	95.35%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9827	98.27%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.9956	99.56%
CYP3A4 substrate	-	0.7914	79.14%
CYP2C9 substrate	+	0.6248	62.48%
CYP2D6 substrate	-	0.8987	89.87%
CYP3A4 inhibition	-	0.9707	97.07%
CYP2C9 inhibition	-	0.9122	91.22%
CYP2C19 inhibition	-	0.9649	96.49%
CYP2D6 inhibition	-	0.9551	95.51%
CYP1A2 inhibition	-	0.9793	97.93%
CYP2C8 inhibition	-	0.9960	99.60%
CYP inhibitory promiscuity	-	0.9777	97.77%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5191	51.91%
Carcinogenicity (trinary)	Non-required	0.7891	78.91%
Eye corrosion	+	0.8650	86.50%
Eye irritation	+	0.5764	57.64%
Skin irritation	-	0.6849	68.49%
Skin corrosion	-	0.6123	61.23%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8053	80.53%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.4897	48.97%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.8359	83.59%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5138	51.38%
Acute Oral Toxicity (c)	III	0.7656	76.56%
Estrogen receptor binding	-	0.7950	79.50%
Androgen receptor binding	-	0.7645	76.45%
Thyroid receptor binding	-	0.8489	84.89%
Glucocorticoid receptor binding	-	0.9008	90.08%
Aromatase binding	-	0.8441	84.41%
PPAR gamma	-	0.8566	85.66%
Honey bee toxicity	-	0.9466	94.66%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9289	92.89%
Fish aquatic toxicity	-	0.4769	47.69%

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	91.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.21%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.79%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.75%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.02%	93.56%

Plants that contains it

• Crinum latifolium

Cross-Links

• PubChem: 3828587
• LOTUS: LTS0204177
• wikiData: Q104993009