C.I. Solvent Orange 60

From www.fda.gov

2D Structure
CID	81344
IUPAC Name
InChI	InChI=1S/C18H10N2O/c21-18-13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(16(11)14)20(17)18/h1-10H
InChI Key	XFYQEBBUVNLYBR-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C3=NC4=CC=CC5=C4C(=CC=C5)N3C2=O
Molecular Formula	C18H10N2O
Wikipedia	solvent orange 60

From Pubchem

Property Name	Property Value
Molecular Weight	270.291
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	499.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 I A A A A A A A A A A A A A A A A A A A A W A A A A A w Y M E A A A A A A F j B V A A A H g A A A A A A D A i B m A A x w M M A A A C o A i d y d A C C A A E l A g A J i A E g Z N g I I L L A 3 d G E I Q h g h A D I y Y c c i I C O g A A A Q A A S A A A A A A C A A C Q A A A A A A A A A A A = =
Topological Polar Surface Area	32.7
Monoisotopic Mass	270.079
Exact Mass	270.079
XLogP3	None
XLogP3-AA	3.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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+	0.9944
Human Intestinal Absorption	HIA+	0.9939
Caco-2 Permeability	Caco2+	0.7488
P-glycoprotein Substrate	Non-substrate	0.8226
P-glycoprotein Inhibitor	Non-inhibitor	0.6639
P-glycoprotein Inhibitor	Non-inhibitor	0.8223
Renal Organic Cation Transporter	Non-inhibitor	0.6890
Distribution
Subcellular localization	Mitochondria	0.7242
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7415
CYP450 2D6 Substrate	Non-substrate	0.7535
CYP450 3A4 Substrate	Non-substrate	0.5440
CYP450 1A2 Inhibitor	Inhibitor	0.7569
CYP450 2C9 Inhibitor	Non-inhibitor	0.8898
CYP450 2D6 Inhibitor	Non-inhibitor	0.8459
CYP450 2C19 Inhibitor	Non-inhibitor	0.8001
CYP450 3A4 Inhibitor	Non-inhibitor	0.8069
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5705
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9907
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8908
AMES Toxicity	AMES toxic	0.6131
Carcinogens	Non-carcinogens	0.9600
Fish Toxicity	Low FHMT	0.8096
Tetrahymena Pyriformis Toxicity	High TPT	0.5386
Honey Bee Toxicity	Low HBT	0.8049
Biodegradation	Not ready biodegradable	0.9390
Acute Oral Toxicity	II	0.5058
Carcinogenicity (Three-class)	Non-required	0.5539

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4053	LogS
Caco-2 Permeability	1.3883	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3500	LD50, mol/kg
Fish Toxicity	1.7588	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3571	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazanaphthalenes
Subclass	Benzodiazines
Intermediate Tree Nodes	Quinazolines
Direct Parent	Perimidines
Alternative Parents	Organopnictogen compounds Organonitrogen compounds Isoindolones Hydrocarbon derivatives Lactams Organic oxides Organooxygen compounds Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Naphthalenes Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Perimidine - Isoindolone - Naphthalene - Isoindole or derivatives - Benzenoid - Pyrimidine - Heteroaromatic compound - Lactam - Azacycle - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as perimidines. These are organic compounds containing a benzene ring fused to a quinazoline ring system. They are analogues of phenalenes where two carbon atoms in exactly one ring are replaced by nitrogen atoms to form a pyrimidine.