5-Methyl-2-(tert-butyl)phenol

Chemical name	5-Methyl-2-(tert-butyl)phenol
CAS number	88-60-8
Flavouring type	substances
FL No.	04.078
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	6937
IUPAC Name	2-tert-butyl-5-methylphenol
InChI	InChI=1S/C11H16O/c1-8-5-6-9(10(12)7-8)11(2,3)4/h5-7,12H,1-4H3
InChI Key	XOUQAVYLRNOXDO-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C=C1)C(C)(C)C)O
Molecular Formula	C11H16O
Wikipedia	6-tert-butyl-m-cresol

From Pubchem

Property Name	Property Value
Molecular Weight	164.248
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	146.0
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 w A A B A A A I A A C A A A I A A B 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+	0.9502
Human Intestinal Absorption	HIA+	0.9941
Caco-2 Permeability	Caco2+	0.8876
P-glycoprotein Substrate	Non-substrate	0.6575
P-glycoprotein Inhibitor	Non-inhibitor	0.9160
P-glycoprotein Inhibitor	Non-inhibitor	0.9855
Renal Organic Cation Transporter	Non-inhibitor	0.9076
Distribution
Subcellular localization	Mitochondria	0.8267
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7402
CYP450 2D6 Substrate	Substrate	0.5915
CYP450 3A4 Substrate	Substrate	0.5169
CYP450 1A2 Inhibitor	Inhibitor	0.8681
CYP450 2C9 Inhibitor	Non-inhibitor	0.8477
CYP450 2D6 Inhibitor	Non-inhibitor	0.9368
CYP450 2C19 Inhibitor	Non-inhibitor	0.8752
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7477
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9482
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9156
AMES Toxicity	Non AMES toxic	0.9494
Carcinogens	Non-carcinogens	0.7016
Fish Toxicity	High FHMT	0.7983
Tetrahymena Pyriformis Toxicity	High TPT	0.8900
Honey Bee Toxicity	High HBT	0.8332
Biodegradation	Not ready biodegradable	0.9458
Acute Oral Toxicity	III	0.8270
Carcinogenicity (Three-class)	Non-required	0.7295

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3366	LogS
Caco-2 Permeability	1.7411	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2064	LD50, mol/kg
Fish Toxicity	-0.3153	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2850	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-4-unsubstituted benzenoids Hydrocarbon derivatives Meta cresols 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Toluenes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - 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.