1,4-benzenedicarboxylic acid,1-4-dibutyl ester

Mainterm	1,4-benzenedicarboxylic acid,1-4-dibutyl ester
CAS Reg.No.(or other ID)	1962-75-0
Regnum

From www.fda.gov

2D Structure
CID	16066
IUPAC Name	dibutyl benzene-1,4-dicarboxylate
InChI	InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChI Key	LQLQDKBJAIILIQ-UHFFFAOYSA-N
Canonical SMILES	CCCCOC(=O)C1=CC=C(C=C1)C(=O)OCCCC
Molecular Formula	C16H22O4
Wikipedia	dibutyl terephthalate

From Pubchem

Property Name	Property Value
Molecular Weight	278.348
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Complexity	263.0
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 w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i C M Q A k w A E I q Y e I y D C O Q A A A A A A A A A C 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	278.152
Exact Mass	278.152
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.9440
Human Intestinal Absorption	HIA+	0.9805
Caco-2 Permeability	Caco2+	0.7342
P-glycoprotein Substrate	Non-substrate	0.5554
P-glycoprotein Inhibitor	Non-inhibitor	0.8759
P-glycoprotein Inhibitor	Non-inhibitor	0.9646
Renal Organic Cation Transporter	Non-inhibitor	0.8445
Distribution
Subcellular localization	Mitochondria	0.8237
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8501
CYP450 2D6 Substrate	Non-substrate	0.8862
CYP450 3A4 Substrate	Non-substrate	0.6503
CYP450 1A2 Inhibitor	Non-inhibitor	0.5686
CYP450 2C9 Inhibitor	Non-inhibitor	0.7507
CYP450 2D6 Inhibitor	Non-inhibitor	0.9189
CYP450 2C19 Inhibitor	Non-inhibitor	0.6447
CYP450 3A4 Inhibitor	Non-inhibitor	0.8980
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7821
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9398
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9428
AMES Toxicity	Non AMES toxic	0.9367
Carcinogens	Non-carcinogens	0.6913
Fish Toxicity	High FHMT	0.9571
Tetrahymena Pyriformis Toxicity	High TPT	0.9975
Honey Bee Toxicity	High HBT	0.6365
Biodegradation	Ready biodegradable	0.8826
Acute Oral Toxicity	IV	0.7372
Carcinogenicity (Three-class)	Non-required	0.5295

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9434	LogS
Caco-2 Permeability	1.1757	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4806	LD50, mol/kg
Fish Toxicity	-0.1044	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5198	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Phthalic acid and derivatives - Phthalate esters
Direct Parent	p-Phthalate esters
Alternative Parents	Carboxylic acid esters Hydrocarbon derivatives Organic oxides Organooxygen compounds P-phthalic acid and derivatives Benzoyl derivatives Dicarboxylic acids and derivatives Benzoic acid esters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-dicarboxylic acid skeleton.