PHTHALOCYANINE

From www.fda.gov

2D Structure
CID	5282330
IUPAC Name
InChI	InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)
InChI Key	IEQIEDJGQAUEQZ-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)N=C8C9=CC=CC=C9C(=N8)N=C2N3
Molecular Formula	C32H18N8
Wikipedia	pigment blue 16

From Pubchem

Property Name	Property Value
Molecular Weight	514.552
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Complexity	847.0
CACTVS Substructure Key Fingerprint	A A A D c e B / w A A A A A A A A A A A A A A A A A A A A W L F i w A w Y M G A A A A A A F g B / g A A H A A Q A A A A D A C B G w A x s N 7 J k A C g A i J i Z A C C g C m h A K A J m S A g R J i I K O L A m Z G E I A h o g A L I y C c Q g I A O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	109.0
Monoisotopic Mass	514.165
Exact Mass	514.165
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	40
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+	0.9583
Human Intestinal Absorption	HIA+	0.9884
Caco-2 Permeability	Caco2-	0.7151
P-glycoprotein Substrate	Non-substrate	0.6774
P-glycoprotein Inhibitor	Non-inhibitor	0.8156
P-glycoprotein Inhibitor	Non-inhibitor	0.5483
Renal Organic Cation Transporter	Non-inhibitor	0.5935
Distribution
Subcellular localization	Lysosome	0.5579
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7667
CYP450 2D6 Substrate	Non-substrate	0.8294
CYP450 3A4 Substrate	Non-substrate	0.7177
CYP450 1A2 Inhibitor	Inhibitor	0.8795
CYP450 2C9 Inhibitor	Non-inhibitor	0.5858
CYP450 2D6 Inhibitor	Non-inhibitor	0.8026
CYP450 2C19 Inhibitor	Inhibitor	0.5811
CYP450 3A4 Inhibitor	Non-inhibitor	0.5236
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8320
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9840
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8016
AMES Toxicity	Non AMES toxic	0.5236
Carcinogens	Non-carcinogens	0.8814
Fish Toxicity	Low FHMT	0.7091
Tetrahymena Pyriformis Toxicity	High TPT	0.8980
Honey Bee Toxicity	Low HBT	0.7746
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.4736
Carcinogenicity (Three-class)	Non-required	0.5846

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5523	LogS
Caco-2 Permeability	0.5311	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5851	LD50, mol/kg
Fish Toxicity	1.2506	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0104	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Tetrapyrroles and derivatives
Subclass	Phthalocyanines
Intermediate Tree Nodes	Not available
Direct Parent	Phthalocyanines
Alternative Parents	Organopnictogen compounds Isoindoles Azacyclic compounds Pyrroles Hydrocarbon derivatives Benzenoids Heteroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phthalocyanine skeleton - Isoindole or derivatives - Isoindole - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phthalocyanines. These are cyclic tetrapyrroles that contain a phthalocyanine skeleton, which consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen.