1-Ethoxy-1-propoxyethane

Details

• Internal ID: b8bae5d4-47af-488d-aa82-3af2b6dfe979
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals
• IUPAC Name: 1-(1-ethoxyethoxy)propane
• SMILES (Canonical): CCCOC(C)OCC
• SMILES (Isomeric): CCCOC(C)OCC
• InChI: InChI=1S/C7H16O2/c1-4-6-9-7(3)8-5-2/h7H,4-6H2,1-3H3
• InChI Key: XKPTXCDASJWOLK-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₆O₂
• Molecular Weight: 132.20 g/mol
• Exact Mass: 132.115029749 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 1-ETHOXY-1-PROPOXYETHANE
• 20680-10-8
• Propane, 1-(1-ethoxyethoxy)-
• Acetaldehyde ethyl propyl acetal
• Acetaldehyde, ethyl propyl acetal
• R57Y77S7R5
• EINECS 243-963-4
• AI3-38086
• 1?-?(1-Ethoxyethoxy)?propane
• ETHYL PROPYL ACETAL
• Ethane, 1-ethoxy-1-propoxy
• UNII-R57Y77S7R5
• SCHEMBL3504284
• DTXSID30864955
• XKPTXCDASJWOLK-UHFFFAOYSA-N
• ETHANE, 1-ETHOXY-1-PROPOXY-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.8465	84.65%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Mitochondria	0.4489	44.89%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.9519	95.19%
OATP1B3 inhibitior	+	0.9214	92.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9464	94.64%
P-glycoprotein inhibitior	-	0.9785	97.85%
P-glycoprotein substrate	-	0.9569	95.69%
CYP3A4 substrate	-	0.6999	69.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7657	76.57%
CYP3A4 inhibition	-	0.9606	96.06%
CYP2C9 inhibition	-	0.9343	93.43%
CYP2C19 inhibition	-	0.9101	91.01%
CYP2D6 inhibition	-	0.9353	93.53%
CYP1A2 inhibition	-	0.7677	76.77%
CYP2C8 inhibition	-	0.9883	98.83%
CYP inhibitory promiscuity	-	0.8719	87.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6319	63.19%
Eye corrosion	+	0.9699	96.99%
Eye irritation	+	0.9794	97.94%
Skin irritation	-	0.6796	67.96%
Skin corrosion	-	0.9849	98.49%
Ames mutagenesis	-	0.7628	76.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.7112	71.12%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.5525	55.25%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.8889	88.89%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.7032	70.32%
Acute Oral Toxicity (c)	III	0.8335	83.35%
Estrogen receptor binding	-	0.8967	89.67%
Androgen receptor binding	-	0.9122	91.22%
Thyroid receptor binding	-	0.7552	75.52%
Glucocorticoid receptor binding	-	0.9403	94.03%
Aromatase binding	-	0.8794	87.94%
PPAR gamma	-	0.8263	82.63%
Honey bee toxicity	-	0.8801	88.01%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7340	73.40%

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	92.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.09%	98.95%
CHEMBL2885	P07451	Carbonic anhydrase III	85.70%	87.45%
CHEMBL221	P23219	Cyclooxygenase-1	85.64%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.88%	97.25%

Plants that contains it

• Pterocarpus indicus

Cross-Links

• PubChem: 30220
• NPASS: NPC503