4-TERT-BUTYLCATECHOL

General Information

From www.fda.gov

2D Structure
CID	7381
IUPAC Name	4-tert-butylbenzene-1,2-diol
InChI	InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3
InChI Key	XESZUVZBAMCAEJ-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=C(C=C1)O)O
Molecular Formula	C10H14O2
Wikipedia	4-tert-butylcatechol

From Pubchem

Property Name	Property Value
Molecular Weight	166.22
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	148.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 I i A A G i I g J J i K C E R K A c A E k w B E J m A e A w P A P o A A B A A A A Q A B A A A I A A A C A A A A A A A A A A A = =
Topological Polar Surface Area	40.5
Monoisotopic Mass	166.099
Exact Mass	166.099
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.5468
Human Intestinal Absorption	HIA+	0.9829
Caco-2 Permeability	Caco2+	0.8212
P-glycoprotein Substrate	Non-substrate	0.5431
P-glycoprotein Inhibitor	Non-inhibitor	0.9217
P-glycoprotein Inhibitor	Non-inhibitor	0.9861
Renal Organic Cation Transporter	Non-inhibitor	0.9366
Distribution
Subcellular localization	Mitochondria	0.8727
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7943
CYP450 2D6 Substrate	Non-substrate	0.6242
CYP450 3A4 Substrate	Substrate	0.5121
CYP450 1A2 Inhibitor	Inhibitor	0.5173
CYP450 2C9 Inhibitor	Non-inhibitor	0.8858
CYP450 2D6 Inhibitor	Non-inhibitor	0.9285
CYP450 2C19 Inhibitor	Non-inhibitor	0.9397
CYP450 3A4 Inhibitor	Non-inhibitor	0.8559
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7484
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9783
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8784
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.7652
Fish Toxicity	High FHMT	0.7959
Tetrahymena Pyriformis Toxicity	High TPT	0.9561
Honey Bee Toxicity	High HBT	0.7512
Biodegradation	Not ready biodegradable	0.9515
Acute Oral Toxicity	III	0.8638
Carcinogenicity (Three-class)	Non-required	0.6008

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-1.7907	LogS
Caco-2 Permeability	1.1852	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8013	LD50, mol/kg
Fish Toxicity	0.4971	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.9848	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 1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives Catechols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Catechol - 1-hydroxy-4-unsubstituted benzenoid - 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.

From ClassyFire