Diisobutyl Succinate

Details

• Internal ID: b80e2df5-0ee9-4cf4-8d6f-330563c82a90
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: bis(2-methylpropyl) butanedioate
• InChI: InChI=1S/C12H22O4/c1-9(2)7-15-11(13)5-6-12(14)16-8-10(3)4/h9-10H,5-8H2,1-4H3
• InChI Key: QCOAPBRVQHMEPF-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₄
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• Butanedioic acid, bis(2-methylpropyl) ester
• Succinic acid, diisobutyl ester
• UNII-1241X4J800
• EINECS 213-113-7
• Butanedioic acid, 1,4-bis(2-methylpropyl) ester
• AI3-05515
• 1241X4J800
• DTXSID2052734
• Butanedioic acid, di-(2-methylpropyl) ester
• RefChem:134034
• DTXCID1031335
• DIISOBUTYL SUCCINATE [INCI]
• 213-113-7
• QCOAPBRVQHMEPF-UHFFFAOYSA-N
• 925-06-4
• bis(2-methylpropyl) butanedioate
• 1,4-BIS(2-METHYLPROPYL) BUTANEDIOATE
• diisobutyl butanedioate
• SCHEMBL334176
• MFCD00449684
• butanedioic acid bis-(2-methylpropyl) ester
• NS00019478
• G14695
• 925D064
• Q27251367

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9489	94.89%
Caco-2	+	0.5802	58.02%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8790	87.90%
OATP2B1 inhibitior	-	0.8456	84.56%
OATP1B1 inhibitior	+	0.9366	93.66%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8510	85.10%
P-glycoprotein inhibitior	-	0.8348	83.48%
P-glycoprotein substrate	-	0.9782	97.82%
CYP3A4 substrate	-	0.6873	68.73%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9419	94.19%
CYP2C9 inhibition	-	0.8662	86.62%
CYP2C19 inhibition	-	0.9042	90.42%
CYP2D6 inhibition	-	0.9494	94.94%
CYP1A2 inhibition	-	0.9283	92.83%
CYP2C8 inhibition	-	0.9956	99.56%
CYP inhibitory promiscuity	-	0.9303	93.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5866	58.66%
Carcinogenicity (trinary)	Non-required	0.5920	59.20%
Eye corrosion	+	0.9142	91.42%
Eye irritation	+	0.8757	87.57%
Skin irritation	-	0.8815	88.15%
Skin corrosion	-	0.9897	98.97%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5361	53.61%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5276	52.76%
skin sensitisation	-	0.6902	69.02%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.6370	63.70%
Acute Oral Toxicity (c)	IV	0.6645	66.45%
Estrogen receptor binding	-	0.5506	55.06%
Androgen receptor binding	-	0.9120	91.20%
Thyroid receptor binding	-	0.7220	72.20%
Glucocorticoid receptor binding	-	0.7143	71.43%
Aromatase binding	-	0.7180	71.80%
PPAR gamma	-	0.8389	83.89%
Honey bee toxicity	-	0.9271	92.71%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7455	74.55%
Fish aquatic toxicity	+	0.9393	93.93%

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	94.38%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.42%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	85.59%	83.82%
CHEMBL2581	P07339	Cathepsin D	85.38%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.77%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.89%	94.45%

Plants that contains it

• Astilbe rubra

Cross-Links

• PubChem: 70214
• NPASS: NPC176303