2,3-dihydro-9,10-dihydroxy-1,4-anthracenedione

Mainterm	2,3-dihydro-9,10-dihydroxy-1,4-anthracenedione
CAS Reg.No.(or other ID)	17648-03-2
Regnum

From www.fda.gov

2D Structure
CID	87211
IUPAC Name	9,10-dihydroxy-2,3-dihydroanthracene-1,4-dione
InChI	InChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,17-18H,5-6H2
InChI Key	FVXPBEUYCCZFJT-UHFFFAOYSA-N
Canonical SMILES	C1CC(=O)C2=C(C3=CC=CC=C3C(=C2C1=O)O)O
Molecular Formula	C14H10O4

From Pubchem

Property Name	Property Value
Molecular Weight	242.23
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	342.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 A A A A A A A A D B U A A A G g A A C A A A D A S A m A A w B s A A A g C I A q B S A A A C A A A k I A A I i A E E C M g I J j a C F R K A c U A k 4 B E I m Q f L y P C O w Q A D A A A Y A A C C A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area	74.6
Monoisotopic Mass	242.058
Exact Mass	242.058
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.7197
Human Intestinal Absorption	HIA+	0.9636
Caco-2 Permeability	Caco2+	0.7140
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.9680
P-glycoprotein Inhibitor	Non-inhibitor	0.9518
Renal Organic Cation Transporter	Non-inhibitor	0.8315
Distribution
Subcellular localization	Mitochondria	0.8917
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7651
CYP450 2D6 Substrate	Non-substrate	0.8788
CYP450 3A4 Substrate	Non-substrate	0.5926
CYP450 1A2 Inhibitor	Inhibitor	0.9032
CYP450 2C9 Inhibitor	Inhibitor	0.7800
CYP450 2D6 Inhibitor	Non-inhibitor	0.7842
CYP450 2C19 Inhibitor	Non-inhibitor	0.5000
CYP450 3A4 Inhibitor	Non-inhibitor	0.7718
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8247
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8936
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8518
AMES Toxicity	AMES toxic	0.8999
Carcinogens	Non-carcinogens	0.9294
Fish Toxicity	High FHMT	0.9014
Tetrahymena Pyriformis Toxicity	High TPT	0.8691
Honey Bee Toxicity	High HBT	0.6552
Biodegradation	Not ready biodegradable	0.6600
Acute Oral Toxicity	III	0.5959
Carcinogenicity (Three-class)	Non-required	0.4683

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8590	LogS
Caco-2 Permeability	0.9713	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6431	LD50, mol/kg
Fish Toxicity	-0.0163	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9199	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Anthracenes
Subclass	Anthraquinones
Intermediate Tree Nodes	Not available
Direct Parent	Anthraquinones
Alternative Parents	Aryl alkyl ketones Hydrocarbon derivatives Tetralins Organic oxides Naphthols and derivatives Vinylogous acids Hydroquinones Quinones
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	1,4-anthraquinone - Anthraquinone - 1-naphthol - Tetralin - Aryl alkyl ketone - Aryl ketone - Quinone - Hydroquinone - Vinylogous acid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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.