4-HYDROXYMETHYL-2,6-DI-TERTBUTYLPHENOL

Mainterm	4-HYDROXYMETHYL-2,6-DI-TERTBUTYLPHENOL
Doc Type	NIL
CAS Reg.No.(or other ID)	88-26-6
Regnum	172.150 178.2550

From www.fda.gov

2D Structure
CID	6929
IUPAC Name	2,6-ditert-butyl-4-(hydroxymethyl)phenol
InChI	InChI=1S/C15H24O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,16-17H,9H2,1-6H3
InChI Key	HNURKXXMYARGAY-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CO
Molecular Formula	C15H24O2
Wikipedia	butylated hydroxymethylphenol

From Pubchem

Property Name	Property Value
Molecular Weight	236.355
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	223.0
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 g m A I 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 N i K C E R K A c A A k w B E I m A e A 4 P Q 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	40.5
Monoisotopic Mass	236.178
Exact Mass	236.178
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.7483
Human Intestinal Absorption	HIA+	0.9939
Caco-2 Permeability	Caco2+	0.8292
P-glycoprotein Substrate	Non-substrate	0.6212
P-glycoprotein Inhibitor	Non-inhibitor	0.9054
P-glycoprotein Inhibitor	Non-inhibitor	0.8633
Renal Organic Cation Transporter	Non-inhibitor	0.8692
Distribution
Subcellular localization	Mitochondria	0.8798
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7702
CYP450 2D6 Substrate	Non-substrate	0.6684
CYP450 3A4 Substrate	Non-substrate	0.5188
CYP450 1A2 Inhibitor	Inhibitor	0.8591
CYP450 2C9 Inhibitor	Non-inhibitor	0.9037
CYP450 2D6 Inhibitor	Non-inhibitor	0.9380
CYP450 2C19 Inhibitor	Non-inhibitor	0.5096
CYP450 3A4 Inhibitor	Non-inhibitor	0.6814
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5562
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9386
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9008
AMES Toxicity	Non AMES toxic	0.9097
Carcinogens	Non-carcinogens	0.6831
Fish Toxicity	Low FHMT	0.5847
Tetrahymena Pyriformis Toxicity	High TPT	0.6976
Honey Bee Toxicity	High HBT	0.7746
Biodegradation	Not ready biodegradable	0.8671
Acute Oral Toxicity	IV	0.6338
Carcinogenicity (Three-class)	Non-required	0.7356

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9852	LogS
Caco-2 Permeability	1.5337	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5601	LD50, mol/kg
Fish Toxicity	0.9202	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8447	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 Benzyl alcohols Primary alcohols Hydrocarbon derivatives Aromatic alcohols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Benzyl alcohol - Phenol - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.