9,10-ANTHRAQUINONE

From www.fda.gov

2D Structure
CID	6780
IUPAC Name	anthracene-9,10-dione
InChI	InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
InChI Key	RZVHIXYEVGDQDX-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
Molecular Formula	C14H8O2
Wikipedia	anthraquinone

From Pubchem

Property Name	Property Value
Molecular Weight	208.216
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	261.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 G g A A A A A A D A S A m A A w A I A A A A C I A q B S A A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c J i M C O g A A A A A A Q A A C A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	34.1
Monoisotopic Mass	208.052
Exact Mass	208.052
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.9653
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8682
P-glycoprotein Substrate	Non-substrate	0.6975
P-glycoprotein Inhibitor	Non-inhibitor	0.7233
P-glycoprotein Inhibitor	Non-inhibitor	0.8846
Renal Organic Cation Transporter	Non-inhibitor	0.8262
Distribution
Subcellular localization	Mitochondria	0.7255
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7896
CYP450 2D6 Substrate	Non-substrate	0.9116
CYP450 3A4 Substrate	Non-substrate	0.7148
CYP450 1A2 Inhibitor	Inhibitor	0.9357
CYP450 2C9 Inhibitor	Inhibitor	0.5919
CYP450 2D6 Inhibitor	Non-inhibitor	0.6483
CYP450 2C19 Inhibitor	Non-inhibitor	0.6245
CYP450 3A4 Inhibitor	Non-inhibitor	0.9241
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7247
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9185
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9072
AMES Toxicity	AMES toxic	0.8554
Carcinogens	Non-carcinogens	0.9132
Fish Toxicity	High FHMT	0.7544
Tetrahymena Pyriformis Toxicity	High TPT	0.9875
Honey Bee Toxicity	High HBT	0.7268
Biodegradation	Not ready biodegradable	0.5648
Acute Oral Toxicity	III	0.4904
Carcinogenicity (Three-class)	Non-required	0.5893

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.2800	LogS
Caco-2 Permeability	1.8821	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7726	LD50, mol/kg
Fish Toxicity	0.6457	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3267	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Anthracenes
Subclass	Anthraquinones
Intermediate Tree Nodes	Not available
Direct Parent	Anthraquinones
Alternative Parents	Organic oxides Hydrocarbon derivatives Aryl ketones
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	Anthraquinone - 9,10-anthraquinone - Aryl ketone - 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.