1-(2-Butoxyethoxy)ethanol

Details

• Internal ID: 3e094156-8022-4bae-a3e6-f617fddb55f4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Hemiacetals
• IUPAC Name: 1-(2-butoxyethoxy)ethanol
• SMILES (Canonical): CCCCOCCOC(C)O
• SMILES (Isomeric): CCCCOCCOC(C)O
• InChI: InChI=1S/C8H18O3/c1-3-4-5-10-6-7-11-8(2)9/h8-9H,3-7H2,1-2H3
• InChI Key: ZNQOETZUGRUONW-UHFFFAOYSA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈O₃
• Molecular Weight: 162.23 g/mol
• Exact Mass: 162.125594432 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.16
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 54446-78-5
• Ethanol, 1-(2-butoxyethoxy)-
• 2-butoxyethoxyethanol
• starbld0008394
• SCHEMBL1308908
• DTXSID40866425

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9668	96.68%
Caco-2	+	0.7436	74.36%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6504	65.04%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.8883	88.83%
OATP1B3 inhibitior	+	0.9091	90.91%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9306	93.06%
P-glycoprotein inhibitior	-	0.9788	97.88%
P-glycoprotein substrate	-	0.9128	91.28%
CYP3A4 substrate	-	0.6098	60.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7607	76.07%
CYP3A4 inhibition	-	0.9049	90.49%
CYP2C9 inhibition	-	0.8646	86.46%
CYP2C19 inhibition	-	0.8854	88.54%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	-	0.8418	84.18%
CYP2C8 inhibition	-	0.9561	95.61%
CYP inhibitory promiscuity	-	0.9333	93.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7523	75.23%
Carcinogenicity (trinary)	Non-required	0.6387	63.87%
Eye corrosion	+	0.8037	80.37%
Eye irritation	+	0.8995	89.95%
Skin irritation	-	0.8798	87.98%
Skin corrosion	-	0.9872	98.72%
Ames mutagenesis	-	0.8254	82.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7056	70.56%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6417	64.17%
skin sensitisation	+	0.4843	48.43%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.6315	63.15%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5658	56.58%
Acute Oral Toxicity (c)	III	0.8441	84.41%
Estrogen receptor binding	-	0.9156	91.56%
Androgen receptor binding	-	0.8965	89.65%
Thyroid receptor binding	-	0.5733	57.33%
Glucocorticoid receptor binding	-	0.7489	74.89%
Aromatase binding	-	0.8991	89.91%
PPAR gamma	-	0.8211	82.11%
Honey bee toxicity	-	0.9871	98.71%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7820	78.20%
Fish aquatic toxicity	+	0.8631	86.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.29%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.10%	97.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.12%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	91.62%	87.45%
CHEMBL1907	P15144	Aminopeptidase N	91.31%	93.31%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.44%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.15%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.75%	85.94%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.44%	92.86%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.39%	92.88%
CHEMBL2996	Q05655	Protein kinase C delta	81.34%	97.79%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.87%	96.95%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.08%	80.33%

Plants that contains it

• Platycladus orientalis

Cross-Links

• PubChem: 41088
• NPASS: NPC63693