C.I. Solvent Blue 36

From www.fda.gov

2D Structure
CID	61719
IUPAC Name	1,4-bis(propan-2-ylamino)anthracene-9,10-dione
InChI	InChI=1S/C20H22N2O2/c1-11(2)21-15-9-10-16(22-12(3)4)18-17(15)19(23)13-7-5-6-8-14(13)20(18)24/h5-12,21-22H,1-4H3
InChI Key	BLFZMXOCPASACY-UHFFFAOYSA-N
Canonical SMILES	CC(C)NC1=C2C(=C(C=C1)NC(C)C)C(=O)C3=CC=CC=C3C2=O
Molecular Formula	C20H22N2O2
Wikipedia	solvent blue 36

From Pubchem

Property Name	Property Value
Molecular Weight	322.408
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	444.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 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 A A A A A A A A D B Q A A A H g A Q A A A A D C z B m A Q y w I L A A A C I A q R S Q A C C A A A l A g A I i I E I Z M g I I D r A l Z G E I Y h g k A D I y c c d i M C O g A C A Q A A S A A C A A Q S A A C Q A A A A A A A A A A A = =
Topological Polar Surface Area	58.2
Monoisotopic Mass	322.168
Exact Mass	322.168
XLogP3	None
XLogP3-AA	5.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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+	0.8433
Human Intestinal Absorption	HIA+	0.9885
Caco-2 Permeability	Caco2+	0.6513
P-glycoprotein Substrate	Non-substrate	0.6212
P-glycoprotein Inhibitor	Inhibitor	0.7177
P-glycoprotein Inhibitor	Non-inhibitor	0.5939
Renal Organic Cation Transporter	Non-inhibitor	0.8918
Distribution
Subcellular localization	Mitochondria	0.8336
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7388
CYP450 2D6 Substrate	Non-substrate	0.7311
CYP450 3A4 Substrate	Non-substrate	0.5304
CYP450 1A2 Inhibitor	Inhibitor	0.8229
CYP450 2C9 Inhibitor	Non-inhibitor	0.6911
CYP450 2D6 Inhibitor	Non-inhibitor	0.8700
CYP450 2C19 Inhibitor	Non-inhibitor	0.6720
CYP450 3A4 Inhibitor	Non-inhibitor	0.6935
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5703
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9517
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6763
AMES Toxicity	AMES toxic	0.7162
Carcinogens	Non-carcinogens	0.7062
Fish Toxicity	High FHMT	0.9400
Tetrahymena Pyriformis Toxicity	High TPT	0.9833
Honey Bee Toxicity	Low HBT	0.6476
Biodegradation	Not ready biodegradable	0.9850
Acute Oral Toxicity	III	0.8134
Carcinogenicity (Three-class)	Warning	0.3789

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.3402	LogS
Caco-2 Permeability	1.6542	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0321	LD50, mol/kg
Fish Toxicity	0.6975	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3621	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 Hydrocarbon derivatives Aryl ketones Organic oxides Vinylogous amides Secondary alkylarylamines
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	9,10-anthraquinone - Anthraquinone - Aryl ketone - Secondary aliphatic/aromatic amine - Vinylogous amide - Ketone - Secondary amine - Amine - Organic oxide - Organooxygen compound - Organonitrogen compound - 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.