Butanedioic acid, methyl-, bis(1-methylpropyl) ester

Details

• Internal ID: 67df5154-8862-4c3d-a2b1-9f3a2776011e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: dibutan-2-yl 2-methylbutanedioate
• SMILES (Canonical): CCC(C)OC(=O)CC(C)C(=O)OC(C)CC
• SMILES (Isomeric): CCC(C)OC(=O)CC(C)C(=O)OC(C)CC
• InChI: InChI=1S/C13H24O4/c1-6-10(4)16-12(14)8-9(3)13(15)17-11(5)7-2/h9-11H,6-8H2,1-5H3
• InChI Key: YJJLDYAUGTVVPM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₄O₄
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 2-Methylbutanedioic acid bis(1-methylpropyl) ester
• di(s-butyl) 2-methylsuccinate
• Butanedioic acid, methyl-, bis(1-methylpropyl) ester
• SCHEMBL12526883
• YJJLDYAUGTVVPM-UHFFFAOYSA-N
• Di(sec-butyl) 2-methylsuccinate #
• DB-303596

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	+	0.8722	87.22%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8131	81.31%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	+	0.8927	89.27%
OATP1B3 inhibitior	+	0.9578	95.78%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7007	70.07%
P-glycoprotein inhibitior	-	0.8174	81.74%
P-glycoprotein substrate	-	0.9526	95.26%
CYP3A4 substrate	-	0.6392	63.92%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9166	91.66%
CYP2C9 inhibition	-	0.8927	89.27%
CYP2C19 inhibition	-	0.9237	92.37%
CYP2D6 inhibition	-	0.9512	95.12%
CYP1A2 inhibition	-	0.9145	91.45%
CYP2C8 inhibition	-	0.9672	96.72%
CYP inhibitory promiscuity	-	0.8960	89.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5008	50.08%
Carcinogenicity (trinary)	Non-required	0.6530	65.30%
Eye corrosion	+	0.8377	83.77%
Eye irritation	+	0.5915	59.15%
Skin irritation	-	0.8852	88.52%
Skin corrosion	-	0.9666	96.66%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4912	49.12%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5856	58.56%
skin sensitisation	-	0.6997	69.97%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.9556	95.56%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6399	63.99%
Acute Oral Toxicity (c)	III	0.8096	80.96%
Estrogen receptor binding	-	0.7123	71.23%
Androgen receptor binding	-	0.6170	61.70%
Thyroid receptor binding	-	0.6464	64.64%
Glucocorticoid receptor binding	-	0.7194	71.94%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7423	74.23%
Honey bee toxicity	-	0.8692	86.92%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6655	66.55%
Fish aquatic toxicity	+	0.8877	88.77%

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	94.43%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.96%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.58%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.12%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.94%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.70%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.26%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.52%	99.17%

Plants that contains it

• Astilbe rubra

Cross-Links

• PubChem: 575332
• NPASS: NPC148236