2,2,4-TRIMETHYL-1,3-PENTANEDIOL DIISOBUTYRATE

Mainterm	2,2,4-TRIMETHYL-1,3-PENTANEDIOL DIISOBUTYRATE
CAS Reg.No.(or other ID)	6846-50-0
Regnum	175.105 177.1200 178.3740

From www.fda.gov

2D Structure
CID	23284
IUPAC Name	[2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
InChI	InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
InChI Key	OMVSWZDEEGIJJI-UHFFFAOYSA-N
Canonical SMILES	CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C
Molecular Formula	C16H30O4
Wikipedia	trimethyl pentanyl diisobutyrate

From Pubchem

Property Name	Property Value
Molecular Weight	286.412
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Complexity	329.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 x S 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 A I A A A A C A A A F A A A A A A C A A A A N 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	286.214
Exact Mass	286.214
XLogP3	None
XLogP3-AA	4.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9857
Human Intestinal Absorption	HIA+	0.9581
Caco-2 Permeability	Caco2+	0.5365
P-glycoprotein Substrate	Non-substrate	0.7073
P-glycoprotein Inhibitor	Non-inhibitor	0.7171
P-glycoprotein Inhibitor	Inhibitor	0.5180
Renal Organic Cation Transporter	Non-inhibitor	0.9210
Distribution
Subcellular localization	Mitochondria	0.8235
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8734
CYP450 2D6 Substrate	Non-substrate	0.9155
CYP450 3A4 Substrate	Non-substrate	0.5103
CYP450 1A2 Inhibitor	Non-inhibitor	0.8996
CYP450 2C9 Inhibitor	Non-inhibitor	0.8183
CYP450 2D6 Inhibitor	Non-inhibitor	0.9543
CYP450 2C19 Inhibitor	Non-inhibitor	0.8485
CYP450 3A4 Inhibitor	Non-inhibitor	0.8436
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8646
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9919
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9586
AMES Toxicity	Non AMES toxic	0.9368
Carcinogens	Carcinogens	0.6656
Fish Toxicity	High FHMT	0.6277
Tetrahymena Pyriformis Toxicity	Low TPT	0.7860
Honey Bee Toxicity	High HBT	0.8231
Biodegradation	Ready biodegradable	0.7531
Acute Oral Toxicity	III	0.6635
Carcinogenicity (Three-class)	Warning	0.4853

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6567	LogS
Caco-2 Permeability	0.8276	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6177	LD50, mol/kg
Fish Toxicity	1.2393	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4808	pIGC50, ug/L

From admetSAR

Route of Exposure	None
Mechanism of Toxicity	None
Metabolism	None
Toxicity Values	None
Lethal Dose	None
Carcinogenicity (IARC Classification)	No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk Level
Health Effects	None
Treatment
Reference

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dicarboxylic acid or derivatives - Carboxylic acid ester - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.