2-(2-Ethylhexoxy)benzoate

Details

• Internal ID: 3574f342-8e2f-4b72-a6ef-9d90f528e887
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-(2-ethylhexoxy)benzoate
• InChI: InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-14-10-7-6-9-13(14)15(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,16,17)/p-1
• InChI Key: BSWRKKZXYUISNO-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁O₃-
• Molecular Weight: 249.32 g/mol
• Exact Mass: 249.14906953 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 2.65
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.8801	88.01%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.9183	91.83%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.9624	96.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8392	83.92%
P-glycoprotein inhibitior	-	0.9204	92.04%
P-glycoprotein substrate	-	0.6376	63.76%
CYP3A4 substrate	-	0.5120	51.20%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8508	85.08%
CYP3A4 inhibition	-	0.9195	91.95%
CYP2C9 inhibition	-	0.6960	69.60%
CYP2C19 inhibition	+	0.6132	61.32%
CYP2D6 inhibition	-	0.8111	81.11%
CYP1A2 inhibition	+	0.7935	79.35%
CYP2C8 inhibition	-	0.7002	70.02%
CYP inhibitory promiscuity	-	0.6320	63.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7363	73.63%
Carcinogenicity (trinary)	Non-required	0.5852	58.52%
Eye corrosion	-	0.9452	94.52%
Eye irritation	+	0.7200	72.00%
Skin irritation	-	0.7612	76.12%
Skin corrosion	-	0.9753	97.53%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7201	72.01%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.5679	56.79%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.9019	90.19%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.5908	59.08%
Acute Oral Toxicity (c)	III	0.5567	55.67%
Estrogen receptor binding	+	0.6683	66.83%
Androgen receptor binding	+	0.5221	52.21%
Thyroid receptor binding	-	0.5217	52.17%
Glucocorticoid receptor binding	-	0.7234	72.34%
Aromatase binding	-	0.7843	78.43%
PPAR gamma	+	0.7642	76.42%
Honey bee toxicity	-	0.9610	96.10%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.02%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.06%	99.17%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	91.12%	80.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.74%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.76%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.49%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.20%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	84.81%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.33%	91.11%
CHEMBL2535	P11166	Glucose transporter	82.90%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.83%	95.50%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.53%	82.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.34%	91.81%

Plants that contains it

• Lonicera japonica

Cross-Links

• PubChem: 22074736
• NPASS: NPC68641