Acetal

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	07769849-7a0b-4ece-97bc-6c831035b1b6
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals
IUPAC Name	1,1-diethoxyethane
SMILES (Canonical)	CCOC(C)OCC
SMILES (Isomeric)	CCOC(C)OCC
InChI	InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
InChI Key	DHKHKXVYLBGOIT-UHFFFAOYSA-N
Popularity	5,066 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆H₁₄O₂
Molecular Weight	118.17 g/mol
Exact Mass	118.099379685 g/mol
Topological Polar Surface Area (TPSA)	18.50 Å²
XlogP	0.80
Atomic LogP (AlogP)	1.41
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	4

Synonyms

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1,1-DIETHOXYETHANE

105-57-7

Acetaldehyde diethyl acetal

Diethyl acetal

Diethylacetal

Ethane, 1,1-diethoxy-

Diaethylacetal

Acetale

Ethylidene diethyl ether

Acetal diethylique

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.7964	79.64%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Mitochondria	0.5464	54.64%
OATP2B1 inhibitior	-	0.8486	84.86%
OATP1B1 inhibitior	+	0.9624	96.24%
OATP1B3 inhibitior	+	0.9477	94.77%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9371	93.71%
P-glycoprotein inhibitior	-	0.9790	97.90%
P-glycoprotein substrate	-	0.9847	98.47%
CYP3A4 substrate	-	0.7609	76.09%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8063	80.63%
CYP3A4 inhibition	-	0.9792	97.92%
CYP2C9 inhibition	-	0.9169	91.69%
CYP2C19 inhibition	-	0.9302	93.02%
CYP2D6 inhibition	-	0.9471	94.71%
CYP1A2 inhibition	-	0.8154	81.54%
CYP2C8 inhibition	-	0.9952	99.52%
CYP inhibitory promiscuity	-	0.8457	84.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6853	68.53%
Eye corrosion	+	0.9675	96.75%
Eye irritation	+	0.9951	99.51%
Skin irritation	+	0.7378	73.78%
Skin corrosion	-	0.9776	97.76%
Ames mutagenesis	-	0.8598	85.98%
Human Ether-a-go-go-Related Gene inhibition	-	0.8119	81.19%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5603	56.03%
skin sensitisation	-	0.7575	75.75%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6379	63.79%
Acute Oral Toxicity (c)	III	0.8494	84.94%
Estrogen receptor binding	-	0.9045	90.45%
Androgen receptor binding	-	0.9035	90.35%
Thyroid receptor binding	-	0.8327	83.27%
Glucocorticoid receptor binding	-	0.9248	92.48%
Aromatase binding	-	0.8790	87.90%
PPAR gamma	-	0.8545	85.45%
Honey bee toxicity	-	0.8346	83.46%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7709	77.09%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	891.3 nM 891.3 nM	Potency Potency	via CMAUP 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	90.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.78%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.76%	90.17%
CHEMBL2885	P07451	Carbonic anhydrase III	81.20%	87.45%

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.

Allium ampeloprasum

Allium cepa

Cornus officinalis

Cynomorium coccineum subsp. songaricum