4-SEC-BUTYL-2,6-DI-TERT-BUTYLPHENOL

Mainterm	4-SEC-BUTYL-2,6-DI-TERT-BUTYLPHENOL
CAS Reg.No.(or other ID)	17540-75-9
Regnum	175.105

From www.fda.gov

2D Structure
CID	86583
IUPAC Name	4-butan-2-yl-2,6-ditert-butylphenol
InChI	InChI=1S/C18H30O/c1-9-12(2)13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h10-12,19H,9H2,1-8H3
InChI Key	BFZOTKYPSZSDEV-UHFFFAOYSA-N
Canonical SMILES	CCC(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Molecular Formula	C18H30O
Wikipedia	4-sec-butyl-2,6-di-tert-butylphenol

From Pubchem

Property Name	Property Value
Molecular Weight	262.437
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Complexity	257.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 w 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 A i A A E 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 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	262.23
Exact Mass	262.23
XLogP3	None
XLogP3-AA	6.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9601
Human Intestinal Absorption	HIA+	0.9975
Caco-2 Permeability	Caco2+	0.8613
P-glycoprotein Substrate	Non-substrate	0.5902
P-glycoprotein Inhibitor	Non-inhibitor	0.8599
P-glycoprotein Inhibitor	Non-inhibitor	0.9409
Renal Organic Cation Transporter	Non-inhibitor	0.9247
Distribution
Subcellular localization	Mitochondria	0.7759
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7654
CYP450 2D6 Substrate	Non-substrate	0.5612
CYP450 3A4 Substrate	Non-substrate	0.5000
CYP450 1A2 Inhibitor	Inhibitor	0.8770
CYP450 2C9 Inhibitor	Non-inhibitor	0.6051
CYP450 2D6 Inhibitor	Non-inhibitor	0.7997
CYP450 2C19 Inhibitor	Non-inhibitor	0.7024
CYP450 3A4 Inhibitor	Non-inhibitor	0.7697
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6203
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9388
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8849
AMES Toxicity	Non AMES toxic	0.9544
Carcinogens	Non-carcinogens	0.6159
Fish Toxicity	High FHMT	0.9262
Tetrahymena Pyriformis Toxicity	High TPT	0.9799
Honey Bee Toxicity	High HBT	0.8189
Biodegradation	Not ready biodegradable	0.9581
Acute Oral Toxicity	III	0.5127
Carcinogenicity (Three-class)	Non-required	0.7000

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6929	LogS
Caco-2 Permeability	1.6869	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4533	LD50, mol/kg
Fish Toxicity	-0.1588	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5349	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	Phenols Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - 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.