Ethyl acetate-1-13C

Details

• Internal ID: d5b85c9b-f218-479d-82a0-d422c07a8842
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: ethyl acetate
• SMILES (Canonical): CCOC(=O)C
• SMILES (Isomeric): CCO[13C](=O)C
• InChI: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3/i4+1
• InChI Key: XEKOWRVHYACXOJ-AZXPZELESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈O₂
• Molecular Weight: 89.10 g/mol
• Exact Mass: 89.055784329 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.57
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 3424-59-7
• Ethyl acetate(1-13c)
• DTXSID80480447
• AKOS015915703
• Ethyl acetate-1-13C, 99 atom % 13C

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6795	67.95%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7194	71.94%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.9686	96.86%
OATP1B3 inhibitior	+	0.9522	95.22%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8748	87.48%
P-glycoprotein inhibitior	-	0.9864	98.64%
P-glycoprotein substrate	-	0.9952	99.52%
CYP3A4 substrate	-	0.6976	69.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8836	88.36%
CYP3A4 inhibition	-	0.9801	98.01%
CYP2C9 inhibition	-	0.9386	93.86%
CYP2C19 inhibition	-	0.9506	95.06%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.6609	66.09%
CYP2C8 inhibition	-	0.9885	98.85%
CYP inhibitory promiscuity	-	0.8869	88.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5574	55.74%
Carcinogenicity (trinary)	Non-required	0.6906	69.06%
Eye corrosion	+	0.9920	99.20%
Eye irritation	+	0.9950	99.50%
Skin irritation	+	0.9359	93.59%
Skin corrosion	-	0.8424	84.24%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8425	84.25%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5185	51.85%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.7185	71.85%
Acute Oral Toxicity (c)	IV	0.6360	63.60%
Estrogen receptor binding	-	0.9394	93.94%
Androgen receptor binding	-	0.9413	94.13%
Thyroid receptor binding	-	0.9242	92.42%
Glucocorticoid receptor binding	-	0.9480	94.80%
Aromatase binding	-	0.8892	88.92%
PPAR gamma	-	0.9268	92.68%
Honey bee toxicity	-	0.9477	94.77%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.8255	82.55%
Fish aquatic toxicity	+	0.7460	74.60%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	141.3 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.57%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.60%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.82%	97.21%
CHEMBL2581	P07339	Cathepsin D	80.78%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.26%	99.17%

Plants that contains it

• Akebia quinata
• Akebia trifoliata
• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Angelica acutiloba
• Angelica gigas
• Angelica sinensis

Cross-Links

• PubChem: 12206859
• NPASS: NPC122086