9,10-anthracenedione, 1-hydroxy -4-((4-methylphenyl amino- (CI Solvent Violet 13

Mainterm	9,10-anthracenedione, 1-hydroxy -4-((4-methylphenyl amino- (CI Solvent Violet 13
CAS Reg.No.(or other ID)	81-48-1
Regnum

From www.fda.gov

2D Structure
CID	6680
IUPAC Name	1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione
InChI	InChI=1S/C21H15NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3
InChI Key	LJFWQNJLLOFIJK-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=CC=CC=C4C3=O
Molecular Formula	C21H15NO3
Wikipedia	D&c violet no. 2

From Pubchem

Property Name	Property Value
Molecular Weight	329.355
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	525.0
CACTVS Substructure Key Fingerprint	A A A D c c B 6 M 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 G A A A A A A A D B U A A A H g A Q C A A A D A y B m A A y x o L A A g C I A q R S Q A C C A A A l I g A I i A E G b M g I J n 7 C l Z O E c c h k 8 B H I 2 c e / y P C O i E A B Q A A a A A C Q g A a A A D Q A A A A A A A A A A A = =
Topological Polar Surface Area	66.4
Monoisotopic Mass	329.105
Exact Mass	329.105
XLogP3	None
XLogP3-AA	5.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
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-	0.5109
Human Intestinal Absorption	HIA+	0.9944
Caco-2 Permeability	Caco2-	0.5089
P-glycoprotein Substrate	Non-substrate	0.6427
P-glycoprotein Inhibitor	Non-inhibitor	0.8761
P-glycoprotein Inhibitor	Non-inhibitor	0.8827
Renal Organic Cation Transporter	Non-inhibitor	0.9067
Distribution
Subcellular localization	Mitochondria	0.7791
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6977
CYP450 2D6 Substrate	Non-substrate	0.7674
CYP450 3A4 Substrate	Non-substrate	0.6799
CYP450 1A2 Inhibitor	Inhibitor	0.8234
CYP450 2C9 Inhibitor	Non-inhibitor	0.7845
CYP450 2D6 Inhibitor	Non-inhibitor	0.9155
CYP450 2C19 Inhibitor	Non-inhibitor	0.8175
CYP450 3A4 Inhibitor	Non-inhibitor	0.8269
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7226
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9191
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8451
AMES Toxicity	AMES toxic	0.8070
Carcinogens	Non-carcinogens	0.7921
Fish Toxicity	High FHMT	0.9819
Tetrahymena Pyriformis Toxicity	High TPT	0.9920
Honey Bee Toxicity	Low HBT	0.6337
Biodegradation	Not ready biodegradable	0.9450
Acute Oral Toxicity	III	0.6740
Carcinogenicity (Three-class)	Warning	0.4978

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0652	LogS
Caco-2 Permeability	1.0833	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9600	LD50, mol/kg
Fish Toxicity	0.3066	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2858	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Anthracenes
Subclass	Anthraquinones
Intermediate Tree Nodes	Not available
Direct Parent	Anthraquinones
Alternative Parents	Organopnictogen compounds Aminotoluenes Secondary amines Organic oxides Vinylogous amides Hydrocarbon derivatives Aryl ketones 1-hydroxy-2-unsubstituted benzenoids Aniline and substituted anilines Vinylogous acids
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	9,10-anthraquinone - Anthraquinone - Aryl ketone - Aminotoluene - Aniline or substituted anilines - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Vinylogous amide - Vinylogous acid - Ketone - Secondary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.