1-O-(2-ethylhexyl) 2-O-heptan-3-yl benzene-1,2-dicarboxylate

Details

• Internal ID: 09cfb2b6-6e4f-4006-9892-5367143ef72f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: 1-O-(2-ethylhexyl) 2-O-heptan-3-yl benzene-1,2-dicarboxylate
• SMILES (Canonical): CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OC(CC)CCCC
• SMILES (Isomeric): CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OC(CC)CCCC
• InChI: InChI=1S/C23H36O4/c1-5-9-13-18(7-3)17-26-22(24)20-15-11-12-16-21(20)23(25)27-19(8-4)14-10-6-2/h11-12,15-16,18-19H,5-10,13-14,17H2,1-4H3
• InChI Key: WDKDWGAZDTVMSX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₄
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.26135963 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.19
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.7772	77.72%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9160	91.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8623	86.23%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6440	64.40%
P-glycoprotein inhibitior	+	0.7454	74.54%
P-glycoprotein substrate	-	0.6903	69.03%
CYP3A4 substrate	+	0.5053	50.53%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8221	82.21%
CYP3A4 inhibition	-	0.6479	64.79%
CYP2C9 inhibition	-	0.7279	72.79%
CYP2C19 inhibition	-	0.5969	59.69%
CYP2D6 inhibition	-	0.8653	86.53%
CYP1A2 inhibition	-	0.5754	57.54%
CYP2C8 inhibition	-	0.6089	60.89%
CYP inhibitory promiscuity	-	0.5991	59.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6623	66.23%
Carcinogenicity (trinary)	Warning	0.4875	48.75%
Eye corrosion	-	0.9752	97.52%
Eye irritation	-	0.5149	51.49%
Skin irritation	-	0.9232	92.32%
Skin corrosion	-	0.9961	99.61%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8971	89.71%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5052	50.52%
skin sensitisation	-	0.7585	75.85%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7314	73.14%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6643	66.43%
Acute Oral Toxicity (c)	III	0.4805	48.05%
Estrogen receptor binding	-	0.8347	83.47%
Androgen receptor binding	+	0.7013	70.13%
Thyroid receptor binding	-	0.6972	69.72%
Glucocorticoid receptor binding	+	0.5492	54.92%
Aromatase binding	-	0.6793	67.93%
PPAR gamma	-	0.7300	73.00%
Honey bee toxicity	-	0.9434	94.34%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.8500	85.00%
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	98.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.65%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.72%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.10%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	88.88%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.56%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	87.90%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.18%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.84%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.09%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.03%	85.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.38%	91.81%
CHEMBL3891	P07384	Calpain 1	80.59%	93.04%

Plants that contains it

• Itoa orientalis

Cross-Links

• PubChem: 163000096
• LOTUS: LTS0188434
• wikiData: Q105302470