2-(3'-TERT-BUTYL-2'-HYDROXY-5'-METHYL-PHENYL)-5-CHLOROBENZOTRIAZOLE

Mainterm	2-(3'-TERT-BUTYL-2'-HYDROXY-5'-METHYL-PHENYL)-5-CHLOROBENZOTRIAZOLE
CAS Reg.No.(or other ID)	3896-11-5
Regnum	178.2010

From www.fda.gov

2D Structure
CID	62531
IUPAC Name	2-tert-butyl-6-(5-chlorobenzotriazol-2-yl)-4-methylphenol
InChI	InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3
InChI Key	OCWYEMOEOGEQAN-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C
Molecular Formula	C17H18ClN3O
Wikipedia	bumetrizole

From Pubchem

Property Name	Property Value
Molecular Weight	315.801
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	400.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 I A A E 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 I I C A A A D g 6 B n i A y x r A A A g C i A y R i Q A C S B A Q g N w A Y m C A 1 f p g K Z q K T k 5 O A c A B k y B E I 2 A e Q w O A P o A B C Q A I I E C B A A I S A B B A g Q A A A A A A A A A = =
Topological Polar Surface Area	50.9
Monoisotopic Mass	315.114
Exact Mass	315.114
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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+	0.8560
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5367
P-glycoprotein Substrate	Non-substrate	0.6222
P-glycoprotein Inhibitor	Non-inhibitor	0.5673
P-glycoprotein Inhibitor	Inhibitor	0.7707
Renal Organic Cation Transporter	Non-inhibitor	0.8688
Distribution
Subcellular localization	Mitochondria	0.8144
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.5998
CYP450 2D6 Substrate	Non-substrate	0.8064
CYP450 3A4 Substrate	Substrate	0.6800
CYP450 1A2 Inhibitor	Non-inhibitor	0.5722
CYP450 2C9 Inhibitor	Inhibitor	0.7365
CYP450 2D6 Inhibitor	Non-inhibitor	0.8965
CYP450 2C19 Inhibitor	Inhibitor	0.7669
CYP450 3A4 Inhibitor	Non-inhibitor	0.7835
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9246
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8638
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5707
AMES Toxicity	Non AMES toxic	0.7855
Carcinogens	Non-carcinogens	0.7550
Fish Toxicity	High FHMT	0.9995
Tetrahymena Pyriformis Toxicity	High TPT	0.9595
Honey Bee Toxicity	Low HBT	0.7850
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.6245
Carcinogenicity (Three-class)	Non-required	0.3835

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3647	LogS
Caco-2 Permeability	1.5347	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3848	LD50, mol/kg
Fish Toxicity	0.6983	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1469	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 Organonitrogen compounds Phenylpropanes Para cresols Hydrocarbon derivatives Toluenes Aryl chlorides Organooxygen compounds Heteroaromatic compounds Organochlorides Benzotriazoles
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenyl-1,2,3-triazole - Benzotriazole - Phenylpropane - P-cresol - Toluene - Phenol - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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.