C.I. PIGMENT VIOLET 29

From www.fda.gov

2D Structure
CID	66475
IUPAC Name
InChI	InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)
InChI Key	KJOLVZJFMDVPGB-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)C(=O)NC7=O)C(=O)NC2=O
Molecular Formula	C24H10N2O4
Wikipedia	3,4,9,10-perylenetetracarboxylic diimide

From Pubchem

Property Name	Property Value
Molecular Weight	390.354
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Complexity	735.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 8 e M G D A A A A A A D x V A A A H g A Q A A A A D A C B m A A w A M L A A A C I A i F S E A C C A A A k A A A I i A E A B M g I I D K A l B G E I Q h g h C C I i Y c Y i 8 C O w A A C 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	92.3
Monoisotopic Mass	390.064
Exact Mass	390.064
XLogP3	None
XLogP3-AA	3.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	30
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+	0.9810
Human Intestinal Absorption	HIA+	0.9740
Caco-2 Permeability	Caco2-	0.6457
P-glycoprotein Substrate	Non-substrate	0.6236
P-glycoprotein Inhibitor	Non-inhibitor	0.9688
P-glycoprotein Inhibitor	Non-inhibitor	0.9881
Renal Organic Cation Transporter	Non-inhibitor	0.9019
Distribution
Subcellular localization	Mitochondria	0.6767
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8637
CYP450 2D6 Substrate	Non-substrate	0.8099
CYP450 3A4 Substrate	Non-substrate	0.6682
CYP450 1A2 Inhibitor	Inhibitor	0.7307
CYP450 2C9 Inhibitor	Non-inhibitor	0.9404
CYP450 2D6 Inhibitor	Non-inhibitor	0.9405
CYP450 2C19 Inhibitor	Non-inhibitor	0.9794
CYP450 3A4 Inhibitor	Non-inhibitor	0.8428
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9475
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9912
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9539
AMES Toxicity	Non AMES toxic	0.9056
Carcinogens	Non-carcinogens	0.9422
Fish Toxicity	Low FHMT	0.5993
Tetrahymena Pyriformis Toxicity	High TPT	0.6496
Honey Bee Toxicity	Low HBT	0.7212
Biodegradation	Not ready biodegradable	0.9182
Acute Oral Toxicity	III	0.6102
Carcinogenicity (Three-class)	Non-required	0.6367

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3911	LogS
Caco-2 Permeability	0.7121	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0217	LD50, mol/kg
Fish Toxicity	1.7581	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0856	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenanthrenes and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenanthrenes and derivatives
Alternative Parents	Organopnictogen compounds Isoquinolones and derivatives Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Heteroaromatic compounds Pyridinones Hydroxypyridines
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Anthracene - Phenanthrene - Isoquinolone - Isoquinoline - Hydroxypyridine - Pyridinone - Pyridine - Heteroaromatic compound - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.