2-(2'-HYDROXY-3',5'-DI-TERT-AMYLPHENYL)BENZOTRIAZOLE

Mainterm	2-(2'-HYDROXY-3',5'-DI-TERT-AMYLPHENYL)BENZOTRIAZOLE
CAS Reg.No.(or other ID)	25973-55-1
Regnum	175.105

From www.fda.gov

2D Structure
CID	33263
IUPAC Name	2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol
InChI	InChI=1S/C22H29N3O/c1-7-21(3,4)15-13-16(22(5,6)8-2)20(26)19(14-15)25-23-17-11-9-10-12-18(17)24-25/h9-14,26H,7-8H2,1-6H3
InChI Key	ZMWRRFHBXARRRT-UHFFFAOYSA-N
Canonical SMILES	CCC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)C(C)(C)CC
Molecular Formula	C22H29N3O
Wikipedia	2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenol

From Pubchem

Property Name	Property Value
Molecular Weight	351.494
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	464.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 I 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 w Y A A A A A A A A F g B 9 A A A H g A I C A A A D g y B n g A y x r A A A g C i A y R i Q A C S B A Q g M g A Y m C A 1 f J g K Z q K S k Z O A c A B k y B E I 2 A e Q w P A P o A A C Q A A I E C B A A A S A A B A g Q A A A A A A A A A = =
Topological Polar Surface Area	50.9
Monoisotopic Mass	351.231
Exact Mass	351.231
XLogP3	None
XLogP3-AA	7.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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+	0.9160
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5072
P-glycoprotein Substrate	Non-substrate	0.5060
P-glycoprotein Inhibitor	Inhibitor	0.6220
P-glycoprotein Inhibitor	Inhibitor	0.8295
Renal Organic Cation Transporter	Non-inhibitor	0.8935
Distribution
Subcellular localization	Mitochondria	0.6792
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.5774
CYP450 2D6 Substrate	Non-substrate	0.8074
CYP450 3A4 Substrate	Substrate	0.6188
CYP450 1A2 Inhibitor	Non-inhibitor	0.5514
CYP450 2C9 Inhibitor	Inhibitor	0.6466
CYP450 2D6 Inhibitor	Non-inhibitor	0.8437
CYP450 2C19 Inhibitor	Inhibitor	0.7485
CYP450 3A4 Inhibitor	Non-inhibitor	0.7547
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9559
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8831
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6638
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.8015
Fish Toxicity	High FHMT	0.9995
Tetrahymena Pyriformis Toxicity	High TPT	0.9519
Honey Bee Toxicity	Low HBT	0.7243
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.5594
Carcinogenicity (Three-class)	Non-required	0.3995

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8232	LogS
Caco-2 Permeability	1.3053	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5681	LD50, mol/kg
Fish Toxicity	0.7176	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8907	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Triazoles
Intermediate Tree Nodes	Phenyltriazoles
Direct Parent	Phenyl-1,2,3-triazoles
Alternative Parents	Organopnictogen compounds Azacyclic compounds Phenols Phenylpropanes Hydrocarbon derivatives Organooxygen compounds Heteroaromatic compounds Organonitrogen compounds Benzotriazoles
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenyl-1,2,3-triazole - Phenylpropane - Benzotriazole - Phenol - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.