BUTYL PHTHALYL BUTYL GLYCOLATE

Mainterm	BUTYL PHTHALYL BUTYL GLYCOLATE
CAS Reg.No.(or other ID)	85-70-1
Regnum	175.105 175.300 175.320 181.27

From www.fda.gov

2D Structure
CID	6819
IUPAC Name	2-O-(2-butoxy-2-oxoethyl) 1-O-butyl benzene-1,2-dicarboxylate
InChI	InChI=1S/C18H24O6/c1-3-5-11-22-16(19)13-24-18(21)15-10-8-7-9-14(15)17(20)23-12-6-4-2/h7-10H,3-6,11-13H2,1-2H3
InChI Key	GOJCZVPJCKEBQV-UHFFFAOYSA-N
Canonical SMILES	CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC
Molecular Formula	C18H24O6
Wikipedia	butoxycarbonylmethyl butyl phthalate

From Pubchem

Property Name	Property Value
Molecular Weight	336.384
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Complexity	406.0
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 I C A A A k A A A I i A F A C M g J J j K A N R y C M Q A k w A E K q Y f L y K C O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	78.9
Monoisotopic Mass	336.157
Exact Mass	336.157
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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+	0.9243
Human Intestinal Absorption	HIA+	0.9805
Caco-2 Permeability	Caco2+	0.6795
P-glycoprotein Substrate	Substrate	0.5167
P-glycoprotein Inhibitor	Non-inhibitor	0.6460
P-glycoprotein Inhibitor	Non-inhibitor	0.8346
Renal Organic Cation Transporter	Non-inhibitor	0.8448
Distribution
Subcellular localization	Mitochondria	0.9009
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8635
CYP450 2D6 Substrate	Non-substrate	0.8661
CYP450 3A4 Substrate	Non-substrate	0.6144
CYP450 1A2 Inhibitor	Non-inhibitor	0.5225
CYP450 2C9 Inhibitor	Non-inhibitor	0.7177
CYP450 2D6 Inhibitor	Non-inhibitor	0.8918
CYP450 2C19 Inhibitor	Non-inhibitor	0.5393
CYP450 3A4 Inhibitor	Non-inhibitor	0.8431
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6892
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9448
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8024
AMES Toxicity	Non AMES toxic	0.8736
Carcinogens	Non-carcinogens	0.7948
Fish Toxicity	High FHMT	0.9948
Tetrahymena Pyriformis Toxicity	High TPT	0.9999
Honey Bee Toxicity	High HBT	0.5117
Biodegradation	Ready biodegradable	0.7322
Acute Oral Toxicity	IV	0.7922
Carcinogenicity (Three-class)	Warning	0.5275

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.2294	LogS
Caco-2 Permeability	0.9978	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6057	LD50, mol/kg
Fish Toxicity	0.3636	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5543	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acid esters
Alternative Parents	Carboxylic acid esters Tricarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Organic oxides Benzoyl derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Tricarboxylic acid or derivatives - Benzoyl - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.