2-(Carboxyethoxy)propanal

Details

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Internal ID dd94157f-2446-4e1e-8e81-6899e27a33d2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids
IUPAC Name 2-(1-oxopropan-2-yloxy)propanoic acid
SMILES (Canonical) CC(C=O)OC(C)C(=O)O
SMILES (Isomeric) CC(C=O)OC(C)C(=O)O
InChI InChI=1S/C6H10O4/c1-4(3-7)10-5(2)6(8)9/h3-5H,1-2H3,(H,8,9)
InChI Key PXTAAGVROLGXED-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C6H10O4
Molecular Weight 146.14 g/mol
Exact Mass 146.05790880 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.06
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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SCHEMBL23829912
CHEBI:87268
2-[(1-oxopropan-2-yl)oxy]propanoic acid
Q27159475

2D Structure

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2D Structure of 2-(Carboxyethoxy)propanal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8993 89.93%
Caco-2 - 0.7851 78.51%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8772 87.72%
OATP2B1 inhibitior - 0.8506 85.06%
OATP1B1 inhibitior + 0.9298 92.98%
OATP1B3 inhibitior + 0.9594 95.94%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9413 94.13%
P-glycoprotein inhibitior - 0.9820 98.20%
P-glycoprotein substrate - 0.9841 98.41%
CYP3A4 substrate - 0.7303 73.03%
CYP2C9 substrate + 0.6198 61.98%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.9604 96.04%
CYP2C9 inhibition - 0.9440 94.40%
CYP2C19 inhibition - 0.9687 96.87%
CYP2D6 inhibition - 0.9559 95.59%
CYP1A2 inhibition - 0.9763 97.63%
CYP2C8 inhibition - 0.9869 98.69%
CYP inhibitory promiscuity - 0.9825 98.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5191 51.91%
Carcinogenicity (trinary) Non-required 0.7854 78.54%
Eye corrosion + 0.9390 93.90%
Eye irritation - 0.5545 55.45%
Skin irritation - 0.5943 59.43%
Skin corrosion - 0.5774 57.74%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8045 80.45%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation + 0.6984 69.84%
Respiratory toxicity - 0.8889 88.89%
Reproductive toxicity - 0.8359 83.59%
Mitochondrial toxicity - 0.9125 91.25%
Nephrotoxicity + 0.5318 53.18%
Acute Oral Toxicity (c) III 0.7755 77.55%
Estrogen receptor binding - 0.8518 85.18%
Androgen receptor binding - 0.8003 80.03%
Thyroid receptor binding - 0.8629 86.29%
Glucocorticoid receptor binding - 0.9271 92.71%
Aromatase binding - 0.8542 85.42%
PPAR gamma - 0.7923 79.23%
Honey bee toxicity - 0.9228 92.28%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.9234 92.34%
Fish aquatic toxicity - 0.5000 50.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 89.86% 96.09%
CHEMBL2581 P07339 Cathepsin D 85.13% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.77% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.61% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.57% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.17% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Vitis vinifera

Cross-Links

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PubChem 91828202
LOTUS LTS0168864
wikiData Q27159475