4,4'-DIAMINO-(1,1'-BIANTHRACENE)-9,9'10,10'-TETRATRONE

Mainterm	4,4'-DIAMINO-(1,1'-BIANTHRACENE)-9,9'10,10'-TETRATRONE
CAS Reg.No.(or other ID)	4051-63-2
Regnum	178.3297

From www.fda.gov

2D Structure
CID	77669
IUPAC Name	1-amino-4-(4-amino-9,10-dioxoanthracen-1-yl)anthracene-9,10-dione
InChI	InChI=1S/C28H16N2O4/c29-19-11-9-13(21-23(19)27(33)17-7-3-1-5-15(17)25(21)31)14-10-12-20(30)24-22(14)26(32)16-6-2-4-8-18(16)28(24)34/h1-12H,29-30H2
InChI Key	KNMQFBWXSICVQC-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)N)C4=C5C(=C(C=C4)N)C(=O)C6=CC=CC=C6C5=O
Molecular Formula	C28H16N2O4
Wikipedia	pigment red 177

From Pubchem

Property Name	Property Value
Molecular Weight	444.446
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Complexity	829.0
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 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 w w I B A A A C I A q R S Q A C C A A A k A g A I i A E A Z M g I I D q A l Z G A I Y B g k A A I y c c d i M C O i A A C Q A A S A A C Q A A S A A C Q A A A A A A A A A A A = =
Topological Polar Surface Area	120.0
Monoisotopic Mass	444.111
Exact Mass	444.111
XLogP3	None
XLogP3-AA	5.2
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+	0.7683
Human Intestinal Absorption	HIA+	0.9844
Caco-2 Permeability	Caco2-	0.5988
P-glycoprotein Substrate	Non-substrate	0.6944
P-glycoprotein Inhibitor	Non-inhibitor	0.7683
P-glycoprotein Inhibitor	Non-inhibitor	0.7071
Renal Organic Cation Transporter	Non-inhibitor	0.9118
Distribution
Subcellular localization	Mitochondria	0.5882
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8288
CYP450 2D6 Substrate	Non-substrate	0.8540
CYP450 3A4 Substrate	Non-substrate	0.7084
CYP450 1A2 Inhibitor	Inhibitor	0.8443
CYP450 2C9 Inhibitor	Non-inhibitor	0.8058
CYP450 2D6 Inhibitor	Non-inhibitor	0.9456
CYP450 2C19 Inhibitor	Non-inhibitor	0.8688
CYP450 3A4 Inhibitor	Non-inhibitor	0.5319
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7389
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9833
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8111
AMES Toxicity	AMES toxic	0.9215
Carcinogens	Non-carcinogens	0.7343
Fish Toxicity	High FHMT	0.9361
Tetrahymena Pyriformis Toxicity	High TPT	0.9456
Honey Bee Toxicity	Low HBT	0.7566
Biodegradation	Not ready biodegradable	0.9655
Acute Oral Toxicity	IV	0.7103
Carcinogenicity (Three-class)	Warning	0.4550

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.8565	LogS
Caco-2 Permeability	0.7527	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6551	LD50, mol/kg
Fish Toxicity	0.6355	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8630	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 Primary amines Hydrocarbon derivatives Aryl ketones Organic oxides Vinylogous amides
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Anthraquinone - 9,10-anthraquinone - Aryl ketone - Vinylogous amide - Ketone - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - 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.