Di-isopentyl succinate

Chemical name	Di-isopentyl succinate
CAS number	818-04-2
COE number	10555
Flavouring type	substances
FL No.	09.345
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	69956
IUPAC Name	bis(3-methylbutyl) butanedioate
InChI	InChI=1S/C14H26O4/c1-11(2)7-9-17-13(15)5-6-14(16)18-10-8-12(3)4/h11-12H,5-10H2,1-4H3
InChI Key	VITLQDOBPXWZLH-UHFFFAOYSA-N
Canonical SMILES	CC(C)CCOC(=O)CCC(=O)OCCC(C)C
Molecular Formula	C14H26O4

From Pubchem

Property Name	Property Value
Molecular Weight	258.358
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Complexity	220.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D Q C g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B A A A A A C A A A E A A A A A A B D A A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	258.183
Exact Mass	258.183
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9189
Human Intestinal Absorption	HIA+	0.9266
Caco-2 Permeability	Caco2+	0.6077
P-glycoprotein Substrate	Non-substrate	0.6180
P-glycoprotein Inhibitor	Non-inhibitor	0.8415
P-glycoprotein Inhibitor	Non-inhibitor	0.7903
Renal Organic Cation Transporter	Non-inhibitor	0.8828
Distribution
Subcellular localization	Mitochondria	0.8607
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8503
CYP450 2D6 Substrate	Non-substrate	0.8875
CYP450 3A4 Substrate	Non-substrate	0.5858
CYP450 1A2 Inhibitor	Non-inhibitor	0.9087
CYP450 2C9 Inhibitor	Non-inhibitor	0.8680
CYP450 2D6 Inhibitor	Non-inhibitor	0.9527
CYP450 2C19 Inhibitor	Non-inhibitor	0.9063
CYP450 3A4 Inhibitor	Non-inhibitor	0.9507
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9465
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9307
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9376
AMES Toxicity	Non AMES toxic	0.9238
Carcinogens	Carcinogens	0.5000
Fish Toxicity	High FHMT	0.9845
Tetrahymena Pyriformis Toxicity	High TPT	0.9969
Honey Bee Toxicity	High HBT	0.7408
Biodegradation	Ready biodegradable	0.6933
Acute Oral Toxicity	IV	0.7223
Carcinogenicity (Three-class)	Non-required	0.6428

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0249	LogS
Caco-2 Permeability	0.8438	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3750	LD50, mol/kg
Fish Toxicity	0.4189	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2099	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Dicarboxylic acids and derivatives Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.