Bis(4-tert-butylbenzoate-0)hydroxyl aluminum

Mainterm	Bis(4-tert-butylbenzoate-0)hydroxyl aluminum
CAS Reg.No.(or other ID)	13170-05-3
Regnum

From www.fda.gov

2D Structure
CID	16683993
IUPAC Name	bis[(4-tert-butylbenzoyl)oxy]aluminum;hydrate
InChI	InChI=1S/2C11H14O2.Al.H2O/c21-11(2,3)9-6-4-8(5-7-9)10(12)13;;/h24-7H,1-3H3,(H,12,13);;1H2/q;;+2;/p-2
InChI Key	KCXQZTKOKSWXHY-UHFFFAOYSA-L
Canonical SMILES	CC(C)(C)C1=CC=C(C=C1)C(=O)O[Al]OC(=O)C2=CC=C(C=C2)C(C)(C)C.O
Molecular Formula	C22H28AlO5
Wikipedia	aluminum hydroxybis(4-(tert-butyl)benzoate)

From Pubchem

Property Name	Property Value
Molecular Weight	399.443
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Complexity	458.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 O A A A A B A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A G g A A C I A A D g C A m A A y C I A A A A 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 M Q A k w A E I i Y e I y P C P w A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	53.6
Monoisotopic Mass	399.175
Exact Mass	399.175
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9613
Human Intestinal Absorption	HIA+	0.9220
Caco-2 Permeability	Caco2+	0.5616
P-glycoprotein Substrate	Non-substrate	0.5951
P-glycoprotein Inhibitor	Non-inhibitor	0.7883
P-glycoprotein Inhibitor	Non-inhibitor	0.9224
Renal Organic Cation Transporter	Non-inhibitor	0.9283
Distribution
Subcellular localization	Mitochondria	0.8420
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7235
CYP450 2D6 Substrate	Non-substrate	0.9008
CYP450 3A4 Substrate	Non-substrate	0.5429
CYP450 1A2 Inhibitor	Non-inhibitor	0.8804
CYP450 2C9 Inhibitor	Non-inhibitor	0.7159
CYP450 2D6 Inhibitor	Non-inhibitor	0.9452
CYP450 2C19 Inhibitor	Non-inhibitor	0.9078
CYP450 3A4 Inhibitor	Non-inhibitor	0.8636
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9199
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9891
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9477
AMES Toxicity	Non AMES toxic	0.8576
Carcinogens	Carcinogens	0.5704
Fish Toxicity	High FHMT	0.9768
Tetrahymena Pyriformis Toxicity	High TPT	0.9392
Honey Bee Toxicity	High HBT	0.7162
Biodegradation	Not ready biodegradable	0.9642
Acute Oral Toxicity	III	0.4508
Carcinogenicity (Three-class)	Non-required	0.6052

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8379	LogS
Caco-2 Permeability	0.8530	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5678	LD50, mol/kg
Fish Toxicity	0.2684	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3631	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids and derivatives
Alternative Parents	Phenylpropanes Hydrocarbon derivatives Carboxylic acids and derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Organic metal salts
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Benzoic acid or derivatives - Benzoyl - Organic metal salt - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.