AMYLPHENOL, P-TERT-

From www.fda.gov

2D Structure
CID	6643
IUPAC Name	4-(2-methylbutan-2-yl)phenol
InChI	InChI=1S/C11H16O/c1-4-11(2,3)9-5-7-10(12)8-6-9/h5-8,12H,4H2,1-3H3
InChI Key	NRZWYNLTFLDQQX-UHFFFAOYSA-N
Canonical SMILES	CCC(C)(C)C1=CC=C(C=C1)O
Molecular Formula	C11H16O
Wikipedia	p-tert-pentylphenol

From Pubchem

Property Name	Property Value
Molecular Weight	164.248
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	132.0
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 P A P o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	164.12
Exact Mass	164.12
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9405
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8467
P-glycoprotein Substrate	Non-substrate	0.5962
P-glycoprotein Inhibitor	Non-inhibitor	0.8900
P-glycoprotein Inhibitor	Non-inhibitor	0.9242
Renal Organic Cation Transporter	Non-inhibitor	0.9231
Distribution
Subcellular localization	Mitochondria	0.6743
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7791
CYP450 2D6 Substrate	Non-substrate	0.7168
CYP450 3A4 Substrate	Non-substrate	0.5090
CYP450 1A2 Inhibitor	Inhibitor	0.5871
CYP450 2C9 Inhibitor	Non-inhibitor	0.6621
CYP450 2D6 Inhibitor	Non-inhibitor	0.8693
CYP450 2C19 Inhibitor	Non-inhibitor	0.8572
CYP450 3A4 Inhibitor	Non-inhibitor	0.7668
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7939
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9374
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9051
AMES Toxicity	Non AMES toxic	0.9635
Carcinogens	Non-carcinogens	0.5427
Fish Toxicity	High FHMT	0.8998
Tetrahymena Pyriformis Toxicity	High TPT	0.9823
Honey Bee Toxicity	High HBT	0.8502
Biodegradation	Not ready biodegradable	0.9478
Acute Oral Toxicity	III	0.8113
Carcinogenicity (Three-class)	Non-required	0.6836

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7193	LogS
Caco-2 Permeability	1.6000	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9215	LD50, mol/kg
Fish Toxicity	0.5384	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3548	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.