2-(2H-BENZOTRIAZOL-2-YL)-4,6-BIS(1-METHYL-1-PHENYLETHYL)PHENOL

Mainterm	2-(2H-BENZOTRIAZOL-2-YL)-4,6-BIS(1-METHYL-1-PHENYLETHYL)PHENOL
CAS Reg.No.(or other ID)	70321-86-7
Regnum	178.2010

From www.fda.gov

2D Structure
CID	112412
IUPAC Name	2-(benzotriazol-2-yl)-4,6-bis(2-phenylpropan-2-yl)phenol
InChI	InChI=1S/C30H29N3O/c1-29(2,21-13-7-5-8-14-21)23-19-24(30(3,4)22-15-9-6-10-16-22)28(34)27(20-23)33-31-25-17-11-12-18-26(25)32-33/h5-20,34H,1-4H3
InChI Key	OLFNXLXEGXRUOI-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C1=CC=CC=C1)C2=CC(=C(C(=C2)N3N=C4C=CC=CC4=N3)O)C(C)(C)C5=CC=CC=C5
Molecular Formula	C30H29N3O
Wikipedia	2-(2H-benzotriazol-2-yl)-4,6-bis(1-methyl-1-phenylethyl)phenol

From Pubchem

Property Name	Property Value
Molecular Weight	447.582
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	652.0
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 M G 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	447.231
Exact Mass	447.231
XLogP3	None
XLogP3-AA	8.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	34
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+	0.9028
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5679
P-glycoprotein Substrate	Non-substrate	0.6145
P-glycoprotein Inhibitor	Inhibitor	0.5907
P-glycoprotein Inhibitor	Inhibitor	0.6523
Renal Organic Cation Transporter	Non-inhibitor	0.8795
Distribution
Subcellular localization	Mitochondria	0.8005
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.5870
CYP450 2D6 Substrate	Non-substrate	0.7927
CYP450 3A4 Substrate	Substrate	0.6345
CYP450 1A2 Inhibitor	Non-inhibitor	0.5387
CYP450 2C9 Inhibitor	Inhibitor	0.7417
CYP450 2D6 Inhibitor	Non-inhibitor	0.8715
CYP450 2C19 Inhibitor	Inhibitor	0.8080
CYP450 3A4 Inhibitor	Non-inhibitor	0.8168
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9288
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8978
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6594
AMES Toxicity	Non AMES toxic	0.8437
Carcinogens	Non-carcinogens	0.8365
Fish Toxicity	High FHMT	0.9983
Tetrahymena Pyriformis Toxicity	High TPT	0.9009
Honey Bee Toxicity	Low HBT	0.7370
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.6519
Carcinogenicity (Three-class)	Warning	0.3402

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5655	LogS
Caco-2 Permeability	1.5239	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4358	LD50, mol/kg
Fish Toxicity	0.7004	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8418	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Diarylheptanoids
Subclass	Linear diarylheptanoids
Intermediate Tree Nodes	Not available
Direct Parent	Linear diarylheptanoids
Alternative Parents	Organopnictogen compounds Azacyclic compounds Diphenylmethanes Phenylpropanes Hydrocarbon derivatives Organooxygen compounds Phenyl-1,2,3-triazoles Heteroaromatic compounds Phenols Organonitrogen compounds Benzotriazoles
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Linear 1,7-diphenylheptane skeleton - Diphenylmethane - Phenyltriazole - Phenyl-1,2,3-triazole - Benzotriazole - Phenylpropane - Phenol - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Triazole - 1,2,3-triazole - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.