CID 60110176

Details

• Internal ID: d0be9d10-1048-489e-9dee-a776d78b2fb0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 1,4-bis(2-ethylhexoxy)-1-oxo-4-oxoniumylidenebutane-2-sulfonate
• InChI: InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)
• InChI Key: HNSDLXPSAYFUHK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₈O₇S
• Molecular Weight: 422.60 g/mol
• Exact Mass: 422.23382472 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 3.79
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8072	80.72%
Caco-2	-	0.5784	57.84%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.3967	39.67%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8776	87.76%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4804	48.04%
P-glycoprotein inhibitior	+	0.6112	61.12%
P-glycoprotein substrate	-	0.7277	72.77%
CYP3A4 substrate	+	0.5274	52.74%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	-	0.9626	96.26%
CYP2C9 inhibition	-	0.8131	81.31%
CYP2C19 inhibition	-	0.7569	75.69%
CYP2D6 inhibition	-	0.8934	89.34%
CYP1A2 inhibition	-	0.8053	80.53%
CYP2C8 inhibition	-	0.8649	86.49%
CYP inhibitory promiscuity	-	0.9664	96.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6596	65.96%
Carcinogenicity (trinary)	Non-required	0.6885	68.85%
Eye corrosion	-	0.9087	90.87%
Eye irritation	+	0.5718	57.18%
Skin irritation	-	0.7479	74.79%
Skin corrosion	-	0.7297	72.97%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7010	70.10%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5595	55.95%
skin sensitisation	-	0.5868	58.68%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6799	67.99%
Acute Oral Toxicity (c)	III	0.6830	68.30%
Estrogen receptor binding	+	0.8905	89.05%
Androgen receptor binding	+	0.8696	86.96%
Thyroid receptor binding	-	0.5902	59.02%
Glucocorticoid receptor binding	+	0.6532	65.32%
Aromatase binding	-	0.7103	71.03%
PPAR gamma	-	0.5743	57.43%
Honey bee toxicity	-	0.9287	92.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9912	99.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.21%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.95%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.08%	96.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.54%	92.86%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.18%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.28%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.85%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.49%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.36%	96.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.24%	94.66%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.89%	85.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.11%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.08%	97.29%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.76%	95.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.71%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.21%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.54%	92.68%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 60110176
• NPASS: NPC125506
• ChEMBL: CHEMBL1477036