Solvent Red 26

From www.fda.gov

2D Structure
CID	6030747
IUPAC Name	(1Z)-1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]hydrazinylidene]naphthalen-2-one
InChI	InChI=1S/C25H22N4O/c1-16-8-4-7-11-21(16)26-27-22-14-18(3)23(15-17(22)2)28-29-25-20-10-6-5-9-19(20)12-13-24(25)30/h4-15,28H,1-3H3/b27-26?,29-25-
InChI Key	OLDHUFONGVQOBH-ZOQJIKCCSA-N
Canonical SMILES	CC1=CC=CC=C1N=NC2=C(C=C(C(=C2)C)NN=C3C(=O)C=CC4=CC=CC=C43)C
Molecular Formula	C25H22N4O
Wikipedia	Solvent Red 26

From Pubchem

Property Name	Property Value
Molecular Weight	394.478
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Complexity	699.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 o A A A A A A A A A A A A A A A A A A A A A A A A A A w Y M E A A A A A A A C B U A A A H g A Y A A A A D A y B m A A y w I B i A A C q A 6 R y Q A C S B A A g A g A Y i A E g Z N g I I L K A l Z G A I A B g m A A I y Y c Y i I C O w A C A Q A A S A A C A A Q C A A C Q A A A A A A A A A A A = =
Topological Polar Surface Area	66.2
Monoisotopic Mass	394.179
Exact Mass	394.179
XLogP3	None
XLogP3-AA	6.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	30
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9158
Human Intestinal Absorption	HIA+	0.9951
Caco-2 Permeability	Caco2+	0.6078
P-glycoprotein Substrate	Non-substrate	0.6865
P-glycoprotein Inhibitor	Inhibitor	0.7647
P-glycoprotein Inhibitor	Non-inhibitor	0.5085
Renal Organic Cation Transporter	Non-inhibitor	0.8247
Distribution
Subcellular localization	Mitochondria	0.8082
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.5941
CYP450 2D6 Substrate	Non-substrate	0.7862
CYP450 3A4 Substrate	Substrate	0.5468
CYP450 1A2 Inhibitor	Inhibitor	0.8552
CYP450 2C9 Inhibitor	Non-inhibitor	0.5309
CYP450 2D6 Inhibitor	Non-inhibitor	0.6458
CYP450 2C19 Inhibitor	Inhibitor	0.7182
CYP450 3A4 Inhibitor	Inhibitor	0.6920
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9226
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7507
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7787
AMES Toxicity	AMES toxic	0.6680
Carcinogens	Carcinogens	0.5405
Fish Toxicity	High FHMT	0.9935
Tetrahymena Pyriformis Toxicity	High TPT	0.9913
Honey Bee Toxicity	Low HBT	0.6160
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.7127
Carcinogenicity (Three-class)	Danger	0.4110

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.4964	LogS
Caco-2 Permeability	1.5742	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4958	LD50, mol/kg
Fish Toxicity	0.4138	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1692	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azobenzenes
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Azobenzenes
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Toluenes Organic oxides p-Xylenes Hydrazones Phenylhydrazines Cyclic ketones Azo compounds
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Azobenzene - Naphthalene - Phenylhydrazine - P-xylene - Xylene - Toluene - Monocyclic benzene moiety - Benzenoid - Azo compound - Ketone - Cyclic ketone - Hydrazone - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.