2-(6-Ethyloctoxycarbonyl)benzoic acid

Details

• Internal ID: 412ba5e7-fc79-4742-a16e-8d95727ff902
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 2-(6-ethyloctoxycarbonyl)benzoic acid
• SMILES (Canonical): CCC(CC)CCCCCOC(=O)C1=CC=CC=C1C(=O)O
• SMILES (Isomeric): CCC(CC)CCCCCOC(=O)C1=CC=CC=C1C(=O)O
• InChI: InChI=1S/C18H26O4/c1-3-14(4-2)10-6-5-9-13-22-18(21)16-12-8-7-11-15(16)17(19)20/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3,(H,19,20)
• InChI Key: SITJHLACCXDJAM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₄
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 4.54
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.5861	58.61%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9362	93.62%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9416	94.16%
OATP1B3 inhibitior	+	0.9492	94.92%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.5527	55.27%
P-glycoprotein inhibitior	-	0.7916	79.16%
P-glycoprotein substrate	-	0.8842	88.42%
CYP3A4 substrate	-	0.5978	59.78%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8985	89.85%
CYP3A4 inhibition	-	0.8511	85.11%
CYP2C9 inhibition	-	0.8318	83.18%
CYP2C19 inhibition	-	0.8391	83.91%
CYP2D6 inhibition	-	0.8346	83.46%
CYP1A2 inhibition	-	0.7940	79.40%
CYP2C8 inhibition	-	0.7093	70.93%
CYP inhibitory promiscuity	-	0.8557	85.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7423	74.23%
Carcinogenicity (trinary)	Non-required	0.6795	67.95%
Eye corrosion	-	0.9606	96.06%
Eye irritation	+	0.8930	89.30%
Skin irritation	-	0.8973	89.73%
Skin corrosion	-	0.9945	99.45%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3828	38.28%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7459	74.59%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.7348	73.48%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5379	53.79%
Acute Oral Toxicity (c)	III	0.7018	70.18%
Estrogen receptor binding	+	0.7673	76.73%
Androgen receptor binding	+	0.8008	80.08%
Thyroid receptor binding	+	0.6397	63.97%
Glucocorticoid receptor binding	-	0.7544	75.44%
Aromatase binding	-	0.6973	69.73%
PPAR gamma	+	0.7351	73.51%
Honey bee toxicity	-	0.9726	97.26%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	97.38%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.42%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.12%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.87%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.33%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.91%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	85.67%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.59%	93.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.03%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.53%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.43%	94.73%

Plants that contains it

• Senna auriculata

Cross-Links

• PubChem: 67583268
• LOTUS: LTS0221513
• wikiData: Q105254023