Dibutylmaleat-

Details

• Internal ID: 0a107774-d06e-447e-8276-08c8fabfea23
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: dibutyl but-2-enedioate
• SMILES (Canonical): CCCCOC(=O)C=CC(=O)OCCCC
• SMILES (Isomeric): CCCCOC(=O)C=CC(=O)OCCCC
• InChI: InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3
• InChI Key: JBSLOWBPDRZSMB-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• dibutylmaleat-
• 2-butenedioic acid dibutylester
• 2_butenedioic acid dibutyl ester
• DTXSID50859186
• JBSLOWBPDRZSMB-UHFFFAOYSA-N
• AKOS025243605
• FT-0625164
• FT-0625165

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9777	97.77%
Caco-2	+	0.9507	95.07%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7446	74.46%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	+	0.9394	93.94%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7981	79.81%
P-glycoprotein inhibitior	-	0.8984	89.84%
P-glycoprotein substrate	-	0.9789	97.89%
CYP3A4 substrate	-	0.6093	60.93%
CYP2C9 substrate	+	0.5954	59.54%
CYP2D6 substrate	-	0.8793	87.93%
CYP3A4 inhibition	-	0.9104	91.04%
CYP2C9 inhibition	-	0.8909	89.09%
CYP2C19 inhibition	-	0.8469	84.69%
CYP2D6 inhibition	-	0.9343	93.43%
CYP1A2 inhibition	-	0.7318	73.18%
CYP2C8 inhibition	-	0.9169	91.69%
CYP inhibitory promiscuity	-	0.8544	85.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6123	61.23%
Carcinogenicity (trinary)	Non-required	0.6405	64.05%
Eye corrosion	+	0.8392	83.92%
Eye irritation	+	0.9629	96.29%
Skin irritation	+	0.5645	56.45%
Skin corrosion	-	0.7850	78.50%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5265	52.65%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.5312	53.12%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6713	67.13%
Acute Oral Toxicity (c)	IV	0.6437	64.37%
Estrogen receptor binding	-	0.8127	81.27%
Androgen receptor binding	-	0.6504	65.04%
Thyroid receptor binding	+	0.7051	70.51%
Glucocorticoid receptor binding	-	0.5545	55.45%
Aromatase binding	+	0.7865	78.65%
PPAR gamma	-	0.6625	66.25%
Honey bee toxicity	-	0.9891	98.91%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9407	94.07%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	93.47%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.64%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.36%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	85.49%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.44%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.57%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.30%	80.78%

Plants that contains it

• Lolium arundinaceum

Cross-Links

• PubChem: 7774
• LOTUS: LTS0187255
• wikiData: Q105124565