2-(2'-HYDROXY-5'-METHYLPHENYL)BENZOTRIAZOLE

Mainterm	2-(2'-HYDROXY-5'-METHYLPHENYL)BENZOTRIAZOLE
CAS Reg.No.(or other ID)	2440-22-4
Regnum	178.2010

From www.fda.gov

2D Structure
CID	17113
IUPAC Name	2-(benzotriazol-2-yl)-4-methylphenol
InChI	InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3
InChI Key	MCPKSFINULVDNX-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2
Molecular Formula	C13H11N3O
Wikipedia	drometrizole

From Pubchem

Property Name	Property Value
Molecular Weight	225.251
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	259.0
CACTVS Substructure Key Fingerprint	A A A D c c B z 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 A 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 A A O I 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	225.09
Exact Mass	225.09
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.9421
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6191
P-glycoprotein Substrate	Non-substrate	0.7043
P-glycoprotein Inhibitor	Non-inhibitor	0.6587
P-glycoprotein Inhibitor	Inhibitor	0.5217
Renal Organic Cation Transporter	Non-inhibitor	0.8282
Distribution
Subcellular localization	Mitochondria	0.6775
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.5522
CYP450 2D6 Substrate	Non-substrate	0.8401
CYP450 3A4 Substrate	Non-substrate	0.5000
CYP450 1A2 Inhibitor	Inhibitor	0.6046
CYP450 2C9 Inhibitor	Inhibitor	0.5799
CYP450 2D6 Inhibitor	Non-inhibitor	0.8092
CYP450 2C19 Inhibitor	Non-inhibitor	0.5752
CYP450 3A4 Inhibitor	Non-inhibitor	0.8823
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8714
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6912
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7015
AMES Toxicity	Non AMES toxic	0.5300
Carcinogens	Non-carcinogens	0.8903
Fish Toxicity	High FHMT	0.9976
Tetrahymena Pyriformis Toxicity	High TPT	0.9147
Honey Bee Toxicity	Low HBT	0.7894
Biodegradation	Not ready biodegradable	0.9944
Acute Oral Toxicity	III	0.7245
Carcinogenicity (Three-class)	Warning	0.4406

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8055	LogS
Caco-2 Permeability	1.5646	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3124	LD50, mol/kg
Fish Toxicity	0.9648	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7410	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 Para cresols Hydrocarbon derivatives Toluenes 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Heteroaromatic compounds Organonitrogen compounds Benzotriazoles
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenyl-1,2,3-triazole - Benzotriazole - P-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Toluene - 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.