2-[4-(2-Hydroxy-3-methylbutoxy)phenyl]acetic acid

Details

• Internal ID: 331a338c-f24f-4bc7-9cf0-a6298e0513fe
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 2-[4-(2-hydroxy-3-methylbutoxy)phenyl]acetic acid
• SMILES (Canonical): CC(C)C(COC1=CC=C(C=C1)CC(=O)O)O
• SMILES (Isomeric): CC(C)C(COC1=CC=C(C=C1)CC(=O)O)O
• InChI: InChI=1S/C13H18O4/c1-9(2)12(14)8-17-11-5-3-10(4-6-11)7-13(15)16/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)
• InChI Key: AZNLHCRHYZQMCK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.71
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.6595	65.95%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9287	92.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9473	94.73%
OATP1B3 inhibitior	+	0.9154	91.54%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9591	95.91%
P-glycoprotein substrate	-	0.9366	93.66%
CYP3A4 substrate	-	0.6296	62.96%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.7968	79.68%
CYP3A4 inhibition	-	0.9633	96.33%
CYP2C9 inhibition	-	0.9291	92.91%
CYP2C19 inhibition	-	0.9594	95.94%
CYP2D6 inhibition	-	0.9025	90.25%
CYP1A2 inhibition	-	0.8850	88.50%
CYP2C8 inhibition	-	0.9623	96.23%
CYP inhibitory promiscuity	-	0.9400	94.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7224	72.24%
Carcinogenicity (trinary)	Non-required	0.7702	77.02%
Eye corrosion	-	0.9706	97.06%
Eye irritation	-	0.6520	65.20%
Skin irritation	-	0.6676	66.76%
Skin corrosion	-	0.9550	95.50%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7521	75.21%
Micronuclear	-	0.7711	77.11%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6407	64.07%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.8868	88.68%
Acute Oral Toxicity (c)	III	0.7105	71.05%
Estrogen receptor binding	-	0.6200	62.00%
Androgen receptor binding	-	0.5717	57.17%
Thyroid receptor binding	-	0.6288	62.88%
Glucocorticoid receptor binding	-	0.7314	73.14%
Aromatase binding	-	0.6556	65.56%
PPAR gamma	+	0.6898	68.98%
Honey bee toxicity	-	0.9592	95.92%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8950	89.50%
Fish aquatic toxicity	+	0.8815	88.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.67%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.38%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	92.16%	90.17%
CHEMBL4208	P20618	Proteasome component C5	90.87%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.27%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.25%	96.00%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	85.66%	88.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.13%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.04%	94.73%
CHEMBL2535	P11166	Glucose transporter	81.95%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.29%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.23%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.41%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.12%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45359164
• LOTUS: LTS0095459
• wikiData: Q103816586