PROPYL 4-TERT-BUTYLPHENYLACETATE

Mainterm	PROPYL 4-TERT-BUTYLPHENYLACETATE
Doc Type	EAF
CAS Reg.No.(or other ID)	92729-55-0
Regnum

From www.fda.gov

2D Structure
CID	71587345
IUPAC Name	propyl 2-[4-(2-methylpropyl)phenyl]acetate
InChI	InChI=1S/C15H22O2/c1-4-9-17-15(16)11-14-7-5-13(6-8-14)10-12(2)3/h5-8,12H,4,9-11H2,1-3H3
InChI Key	PQDPZZUOKHUBTO-UHFFFAOYSA-N
Canonical SMILES	CCCOC(=O)CC1=CC=C(C=C1)CC(C)C
Molecular Formula	C15H22O2
Wikipedia	propyl 4-tert-butylphenylacetate

From Pubchem

Property Name	Property Value
Molecular Weight	234.339
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	215.0
CACTVS Substructure Key Fingerprint	A A A D c e B w M 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 Q 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 g A A A I i A E A A I g I I D K A F R C C I A A k w A E I i A e I y O 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	26.3
Monoisotopic Mass	234.162
Exact Mass	234.162
XLogP3	None
XLogP3-AA	4.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.9533
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8094
P-glycoprotein Substrate	Non-substrate	0.6579
P-glycoprotein Inhibitor	Non-inhibitor	0.8667
P-glycoprotein Inhibitor	Non-inhibitor	0.8412
Renal Organic Cation Transporter	Non-inhibitor	0.8580
Distribution
Subcellular localization	Mitochondria	0.5843
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8506
CYP450 2D6 Substrate	Non-substrate	0.8861
CYP450 3A4 Substrate	Non-substrate	0.5743
CYP450 1A2 Inhibitor	Non-inhibitor	0.5696
CYP450 2C9 Inhibitor	Non-inhibitor	0.8060
CYP450 2D6 Inhibitor	Non-inhibitor	0.9043
CYP450 2C19 Inhibitor	Non-inhibitor	0.7790
CYP450 3A4 Inhibitor	Non-inhibitor	0.9385
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6857
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9015
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8730
AMES Toxicity	Non AMES toxic	0.9370
Carcinogens	Non-carcinogens	0.5541
Fish Toxicity	High FHMT	0.9726
Tetrahymena Pyriformis Toxicity	High TPT	0.9998
Honey Bee Toxicity	High HBT	0.7385
Biodegradation	Ready biodegradable	0.7029
Acute Oral Toxicity	III	0.7847
Carcinogenicity (Three-class)	Warning	0.5009

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5215	LogS
Caco-2 Permeability	1.6908	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8413	LD50, mol/kg
Fish Toxicity	0.6441	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.4509	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 phenylpropanes. These are organic compounds containing a phenylpropane moiety.