2-(2H-BENZOTRIAZOL-2-YL)-4-(1,1,3,3-TETRAMETHYLBUTYL) PHENOL

Mainterm	2-(2H-BENZOTRIAZOL-2-YL)-4-(1,1,3,3-TETRAMETHYLBUTYL) PHENOL
CAS Reg.No.(or other ID)	3147-75-9
Regnum	178.2010

From www.fda.gov

2D Structure
CID	62485
IUPAC Name	2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
InChI	InChI=1S/C20H25N3O/c1-19(2,3)13-20(4,5)14-10-11-18(24)17(12-14)23-21-15-8-6-7-9-16(15)22-23/h6-12,24H,13H2,1-5H3
InChI Key	IYAZLDLPUNDVAG-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2
Molecular Formula	C20H25N3O
Wikipedia	octrizole

From Pubchem

Property Name	Property Value
Molecular Weight	323.44
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	417.0
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 3 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 A Q A A A E C B A A A C A A A A g Q A A A A A A A A A = =
Topological Polar Surface Area	50.9
Monoisotopic Mass	323.2
Exact Mass	323.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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+	0.9129
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5371
P-glycoprotein Substrate	Non-substrate	0.5872
P-glycoprotein Inhibitor	Inhibitor	0.5959
P-glycoprotein Inhibitor	Inhibitor	0.8819
Renal Organic Cation Transporter	Non-inhibitor	0.8826
Distribution
Subcellular localization	Mitochondria	0.7154
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.5848
CYP450 2D6 Substrate	Non-substrate	0.7985
CYP450 3A4 Substrate	Substrate	0.6256
CYP450 1A2 Inhibitor	Non-inhibitor	0.5816
CYP450 2C9 Inhibitor	Inhibitor	0.6866
CYP450 2D6 Inhibitor	Non-inhibitor	0.8357
CYP450 2C19 Inhibitor	Inhibitor	0.7551
CYP450 3A4 Inhibitor	Non-inhibitor	0.7495
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9405
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8539
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6869
AMES Toxicity	Non AMES toxic	0.8712
Carcinogens	Non-carcinogens	0.8117
Fish Toxicity	High FHMT	0.9994
Tetrahymena Pyriformis Toxicity	High TPT	0.9153
Honey Bee Toxicity	Low HBT	0.7334
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.5957
Carcinogenicity (Three-class)	Non-required	0.3851

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.7275	LogS
Caco-2 Permeability	1.3683	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4975	LD50, mol/kg
Fish Toxicity	0.6542	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9600	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 Phenylpropanes Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Heteroaromatic compounds Organonitrogen compounds Benzotriazoles
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenyl-1,2,3-triazole - Benzotriazole - Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen 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.