1,4-BIS(2,4,6-TRIMETHYLPHENYL)AMINO)-9,10-ANTHRACENEDIONE

Mainterm	1,4-BIS(2,4,6-TRIMETHYLPHENYL)AMINO)-9,10-ANTHRACENEDIONE
CAS Reg.No.(or other ID)	116-75-6
Regnum	178.3297

From www.fda.gov

2D Structure
CID	61042
IUPAC Name	1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione
InChI	InChI=1S/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3
InChI Key	DMDRBXCDTZRMHZ-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C(=C1)C)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4C)C)C)C(=O)C5=CC=CC=C5C3=O)C
Molecular Formula	C32H30N2O2
Wikipedia	1,4-bis(mesitylamino)anthraquinone

From Pubchem

Property Name	Property Value
Molecular Weight	474.604
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	722.0
CACTVS Substructure Key Fingerprint	A A A D c e B / 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 D A A A A A A D B V A A A H g A Q A A A A D A y B m A A 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 A E A Z M g I I H r A l Z G E I Y h g k A D I y c c d i M C O i A C C Q A A S A A C Q 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	474.231
Exact Mass	474.231
XLogP3	None
XLogP3-AA	9.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	36
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+	0.8572
Human Intestinal Absorption	HIA+	0.9866
Caco-2 Permeability	Caco2+	0.7053
P-glycoprotein Substrate	Non-substrate	0.6666
P-glycoprotein Inhibitor	Inhibitor	0.7734
P-glycoprotein Inhibitor	Non-inhibitor	0.5419
Renal Organic Cation Transporter	Non-inhibitor	0.8897
Distribution
Subcellular localization	Mitochondria	0.8144
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7414
CYP450 2D6 Substrate	Non-substrate	0.7544
CYP450 3A4 Substrate	Non-substrate	0.5565
CYP450 1A2 Inhibitor	Inhibitor	0.7722
CYP450 2C9 Inhibitor	Non-inhibitor	0.5824
CYP450 2D6 Inhibitor	Non-inhibitor	0.8333
CYP450 2C19 Inhibitor	Non-inhibitor	0.6326
CYP450 3A4 Inhibitor	Inhibitor	0.5000
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6321
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9136
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6676
AMES Toxicity	AMES toxic	0.7820
Carcinogens	Non-carcinogens	0.6957
Fish Toxicity	High FHMT	0.9238
Tetrahymena Pyriformis Toxicity	High TPT	0.9893
Honey Bee Toxicity	Low HBT	0.6910
Biodegradation	Not ready biodegradable	0.9899
Acute Oral Toxicity	III	0.7931
Carcinogenicity (Three-class)	Warning	0.4369

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.3510	LogS
Caco-2 Permeability	1.7413	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1660	LD50, mol/kg
Fish Toxicity	0.7168	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2050	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 Secondary amines Hydrocarbon derivatives Aryl ketones Organic oxides Aniline and substituted anilines Vinylogous amides
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	9,10-anthraquinone - Anthraquinone - Aryl ketone - Aniline or substituted anilines - Monocyclic benzene moiety - Vinylogous amide - Ketone - Secondary amine - Amine - Organooxygen compound - Organonitrogen compound - Organic oxide - 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.