2,5-DI-TERT-BUTYLHYDROQUINONE

From www.fda.gov

2D Structure
CID	2374
IUPAC Name	2,5-ditert-butylbenzene-1,4-diol
InChI	InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3
InChI Key	JZODKRWQWUWGCD-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O
Molecular Formula	C14H22O2
Wikipedia	di-tert-butylhydroquinone

From Pubchem

Property Name	Property Value
Molecular Weight	222.328
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	208.0
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 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 G C I g I J i K C E B K A c A A k w B E I m A f A w P A P w Q A B A A A I A A C C A A I A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	40.5
Monoisotopic Mass	222.162
Exact Mass	222.162
XLogP3	None
XLogP3-AA	4.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.7813
Human Intestinal Absorption	HIA+	0.9939
Caco-2 Permeability	Caco2+	0.8959
P-glycoprotein Substrate	Non-substrate	0.6116
P-glycoprotein Inhibitor	Non-inhibitor	0.9294
P-glycoprotein Inhibitor	Non-inhibitor	0.9743
Renal Organic Cation Transporter	Non-inhibitor	0.9171
Distribution
Subcellular localization	Mitochondria	0.8945
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7721
CYP450 2D6 Substrate	Non-substrate	0.5661
CYP450 3A4 Substrate	Substrate	0.5162
CYP450 1A2 Inhibitor	Inhibitor	0.6786
CYP450 2C9 Inhibitor	Non-inhibitor	0.8403
CYP450 2D6 Inhibitor	Non-inhibitor	0.9232
CYP450 2C19 Inhibitor	Non-inhibitor	0.9025
CYP450 3A4 Inhibitor	Non-inhibitor	0.8310
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6222
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9575
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9131
AMES Toxicity	Non AMES toxic	0.9609
Carcinogens	Non-carcinogens	0.6888
Fish Toxicity	High FHMT	0.6100
Tetrahymena Pyriformis Toxicity	High TPT	0.8650
Honey Bee Toxicity	High HBT	0.7992
Biodegradation	Not ready biodegradable	0.9522
Acute Oral Toxicity	III	0.8484
Carcinogenicity (Three-class)	Non-required	0.7226

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3538	LogS
Caco-2 Permeability	1.6504	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8796	LD50, mol/kg
Fish Toxicity	0.4272	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.0087	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 Hydroquinones Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Hydroquinone - 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.