2-TERT-BUTYL-4-ETHYLPHENOL

From www.fda.gov

2D Structure
CID	7309
IUPAC Name	2-tert-butyl-4-ethylphenol
InChI	InChI=1S/C12H18O/c1-5-9-6-7-11(13)10(8-9)12(2,3)4/h6-8,13H,5H2,1-4H3
InChI Key	LZHCVNIARUXHAL-UHFFFAOYSA-N
Canonical SMILES	CCC1=CC(=C(C=C1)O)C(C)(C)C
Molecular Formula	C12H18O
Wikipedia	2-tert-butyl-4-ethylphenol

From Pubchem

Property Name	Property Value
Molecular Weight	178.275
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	157.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 w A A A A A A A A A A A B A A A A G g A A C A A A D g S A m A A y B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w O A P o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	178.136
Exact Mass	178.136
XLogP3	None
XLogP3-AA	4.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9482
Human Intestinal Absorption	HIA+	0.9959
Caco-2 Permeability	Caco2+	0.8647
P-glycoprotein Substrate	Non-substrate	0.6086
P-glycoprotein Inhibitor	Non-inhibitor	0.8554
P-glycoprotein Inhibitor	Non-inhibitor	0.9586
Renal Organic Cation Transporter	Non-inhibitor	0.9163
Distribution
Subcellular localization	Mitochondria	0.8135
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7605
CYP450 2D6 Substrate	Non-substrate	0.5394
CYP450 3A4 Substrate	Non-substrate	0.5118
CYP450 1A2 Inhibitor	Inhibitor	0.8578
CYP450 2C9 Inhibitor	Non-inhibitor	0.5720
CYP450 2D6 Inhibitor	Non-inhibitor	0.9146
CYP450 2C19 Inhibitor	Non-inhibitor	0.6204
CYP450 3A4 Inhibitor	Non-inhibitor	0.8004
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5400
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9319
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8971
AMES Toxicity	Non AMES toxic	0.9606
Carcinogens	Non-carcinogens	0.6352
Fish Toxicity	High FHMT	0.8691
Tetrahymena Pyriformis Toxicity	High TPT	0.9934
Honey Bee Toxicity	High HBT	0.8335
Biodegradation	Not ready biodegradable	0.9688
Acute Oral Toxicity	III	0.7037
Carcinogenicity (Three-class)	Non-required	0.7202

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5704	LogS
Caco-2 Permeability	1.6559	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3085	LD50, mol/kg
Fish Toxicity	-0.2070	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3797	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	1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.