ZIRCONIUM NAPHTHENATE

From www.fda.gov

2D Structure
CID	71306917
IUPAC Name	naphthalene-1-carboxylic acid;zirconium
InChI	InChI=1S/4C11H8O2.Zr/c412-11(13)10-7-3-5-8-4-1-2-6-9(8)10;/h41-7H,(H,12,13);
InChI Key	IPWHFHKSGYXXLG-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C=CC=C2C(=O)O.C1=CC=C2C(=C1)C=CC=C2C(=O)O.C1=CC=C2C(=C1)C=CC=C2C(=O)O.C1=CC=C2C(=C1)C=CC=C2C(=O)O.[Zr]
Molecular Formula	C44H32O8Zr

From Pubchem

Property Name	Property Value
Molecular Weight	779.956
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Complexity	984.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 P A A A A A A A A Q A A A A A A A A A A A A A A A A A w Y M G D A A A A A A D B V A A A G g A A C A A A D A C A m A A w C M A A A g C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A F R C A c Q A k w A E I m Y e I y O C O g A A C A A A Q A A A A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	149.0
Monoisotopic Mass	778.114
Exact Mass	778.114
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	53
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	5

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8488
Human Intestinal Absorption	HIA+	0.9591
Caco-2 Permeability	Caco2+	0.6487
P-glycoprotein Substrate	Non-substrate	0.6452
P-glycoprotein Inhibitor	Non-inhibitor	0.9745
P-glycoprotein Inhibitor	Non-inhibitor	0.9573
Renal Organic Cation Transporter	Non-inhibitor	0.9183
Distribution
Subcellular localization	Mitochondria	0.6459
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8058
CYP450 2D6 Substrate	Non-substrate	0.9322
CYP450 3A4 Substrate	Non-substrate	0.7678
CYP450 1A2 Inhibitor	Non-inhibitor	0.5178
CYP450 2C9 Inhibitor	Non-inhibitor	0.9488
CYP450 2D6 Inhibitor	Non-inhibitor	0.9313
CYP450 2C19 Inhibitor	Non-inhibitor	0.9632
CYP450 3A4 Inhibitor	Non-inhibitor	0.9648
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9661
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9799
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9526
AMES Toxicity	Non AMES toxic	0.7823
Carcinogens	Non-carcinogens	0.7762
Fish Toxicity	High FHMT	0.9744
Tetrahymena Pyriformis Toxicity	High TPT	0.7009
Honey Bee Toxicity	High HBT	0.6334
Biodegradation	Not ready biodegradable	0.7689
Acute Oral Toxicity	IV	0.5609
Carcinogenicity (Three-class)	Non-required	0.6216

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6168	LogS
Caco-2 Permeability	0.7007	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7461	LD50, mol/kg
Fish Toxicity	0.9435	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3202	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Naphthalenecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Naphthalenecarboxylic acids
Alternative Parents	Organic transition metal salts Hydrocarbon derivatives Organic oxides Organooxygen compounds Carboxylic acids
Molecular Framework	Not available
Substituents	1-naphthalenecarboxylic acid - Organic transition metal salt - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.