2-TERT-BUTYL-4-HYDROXYANISOLE

From www.fda.gov

2D Structure
CID	6932
IUPAC Name	3-tert-butyl-4-methoxyphenol
InChI	InChI=1S/C11H16O2/c1-11(2,3)9-7-8(12)5-6-10(9)13-4/h5-7,12H,1-4H3
InChI Key	IMOYOUMVYICGCA-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=C(C=CC(=C1)O)OC
Molecular Formula	C11H16O2

From Pubchem

Property Name	Property Value
Molecular Weight	180.247
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	160.0
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 C A A A D g S A m A I y B o A A B g C A A i B C A A A C C A A g I A A I i A A G C I g M J i K G M R q A c C A k w B E I u A f A w P A P g Q A B A A A I A A A C A A I A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	29.5
Monoisotopic Mass	180.115
Exact Mass	180.115
XLogP3	None
XLogP3-AA	3.2
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+	0.9007
Human Intestinal Absorption	HIA+	0.9903
Caco-2 Permeability	Caco2+	0.8864
P-glycoprotein Substrate	Non-substrate	0.6469
P-glycoprotein Inhibitor	Non-inhibitor	0.8490
P-glycoprotein Inhibitor	Non-inhibitor	0.9368
Renal Organic Cation Transporter	Non-inhibitor	0.8889
Distribution
Subcellular localization	Mitochondria	0.9024
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7671
CYP450 2D6 Substrate	Non-substrate	0.5652
CYP450 3A4 Substrate	Substrate	0.5541
CYP450 1A2 Inhibitor	Inhibitor	0.5624
CYP450 2C9 Inhibitor	Non-inhibitor	0.9200
CYP450 2D6 Inhibitor	Non-inhibitor	0.9142
CYP450 2C19 Inhibitor	Non-inhibitor	0.7903
CYP450 3A4 Inhibitor	Non-inhibitor	0.8145
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7835
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9511
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9225
AMES Toxicity	Non AMES toxic	0.9344
Carcinogens	Non-carcinogens	0.7320
Fish Toxicity	High FHMT	0.5200
Tetrahymena Pyriformis Toxicity	High TPT	0.7314
Honey Bee Toxicity	High HBT	0.8658
Biodegradation	Not ready biodegradable	0.8871
Acute Oral Toxicity	III	0.8429
Carcinogenicity (Three-class)	Non-required	0.6353

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9751	LogS
Caco-2 Permeability	1.6943	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8232	LD50, mol/kg
Fish Toxicity	0.4143	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2241	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	Methoxyphenols
Intermediate Tree Nodes	Not available
Direct Parent	Methoxyphenols
Alternative Parents	Alkyl aryl ethers Methoxybenzenes Phenylpropanes 4-alkoxyphenols Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Anisoles Phenoxy compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Methoxyphenol - 4-alkoxyphenol - Phenylpropane - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.