(3-Butoxyphenyl)acetic acid

Details

• Internal ID: 5ac740c9-1fbe-47c9-b748-5f6cc12d4352
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 2-(3-butoxyphenyl)acetic acid
• InChI: InChI=1S/C12H16O3/c1-2-3-7-15-11-6-4-5-10(8-11)9-12(13)14/h4-6,8H,2-3,7,9H2,1H3,(H,13,14)
• InChI Key: HMXTZCIRHDYWJK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• SCHEMBL5432048
• HMXTZCIRHDYWJK-UHFFFAOYSA-N
• KUC110310N
• AKOS010658069
• KSC-264-23-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8958	89.58%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.8764	87.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8821	88.21%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8806	88.06%
P-glycoprotein inhibitior	-	0.9782	97.82%
P-glycoprotein substrate	-	0.8562	85.62%
CYP3A4 substrate	-	0.5406	54.06%
CYP2C9 substrate	+	0.5111	51.11%
CYP2D6 substrate	-	0.8298	82.98%
CYP3A4 inhibition	-	0.9515	95.15%
CYP2C9 inhibition	-	0.9523	95.23%
CYP2C19 inhibition	+	0.5113	51.13%
CYP2D6 inhibition	-	0.9270	92.70%
CYP1A2 inhibition	+	0.7162	71.62%
CYP2C8 inhibition	+	0.6343	63.43%
CYP inhibitory promiscuity	-	0.9239	92.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7610	76.10%
Carcinogenicity (trinary)	Non-required	0.6480	64.80%
Eye corrosion	-	0.9305	93.05%
Eye irritation	+	0.8958	89.58%
Skin irritation	-	0.5352	53.52%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5152	51.52%
Micronuclear	-	0.9326	93.26%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7608	76.08%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.6857	68.57%
Acute Oral Toxicity (c)	III	0.7528	75.28%
Estrogen receptor binding	+	0.6027	60.27%
Androgen receptor binding	-	0.5125	51.25%
Thyroid receptor binding	-	0.7139	71.39%
Glucocorticoid receptor binding	-	0.5652	56.52%
Aromatase binding	-	0.5102	51.02%
PPAR gamma	+	0.9098	90.98%
Honey bee toxicity	-	0.9851	98.51%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.8908	89.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.63%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.62%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	93.56%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.94%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.34%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	91.26%	94.73%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	90.92%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	89.77%	93.31%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	87.17%	92.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.98%	95.56%
CHEMBL2535	P11166	Glucose transporter	85.29%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.43%	94.62%
CHEMBL1781	P11387	DNA topoisomerase I	81.40%	97.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.20%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.44%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.27%	96.00%

Plants that contains it

• Entada phaseoloides

Cross-Links

• PubChem: 22048413
• LOTUS: LTS0185765
• wikiData: Q105030745