2-(HYDROXYMETHYL)-2-METHYL-1,3-PROPANEDIOL TRIBENZOATE

Mainterm	2-(HYDROXYMETHYL)-2-METHYL-1,3-PROPANEDIOL TRIBENZOATE
CAS Reg.No.(or other ID)	4196-87-6
Regnum	175.105

From www.fda.gov

2D Structure
CID	20168
IUPAC Name	[3-benzoyloxy-2-(benzoyloxymethyl)-2-methylpropyl] benzoate
InChI	InChI=1S/C26H24O6/c1-26(17-30-23(27)20-11-5-2-6-12-20,18-31-24(28)21-13-7-3-8-14-21)19-32-25(29)22-15-9-4-10-16-22/h2-16H,17-19H2,1H3
InChI Key	PJLLCGNQPWXWGL-UHFFFAOYSA-N
Canonical SMILES	CC(COC(=O)C1=CC=CC=C1)(COC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3
Molecular Formula	C26H24O6
Wikipedia	trimethylolethyl tribenzoate

From Pubchem

Property Name	Property Value
Molecular Weight	432.472
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Complexity	528.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 w Y M A A A A A A A A A B U A A A G g A A A A A A D g C g m A I y C I A A B 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 N R i C M Q A l w A E I q Y e I y C C 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 A A A A = =
Topological Polar Surface Area	78.9
Monoisotopic Mass	432.157
Exact Mass	432.157
XLogP3	None
XLogP3-AA	5.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	32
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+	0.9800
Human Intestinal Absorption	HIA+	0.9788
Caco-2 Permeability	Caco2+	0.6426
P-glycoprotein Substrate	Non-substrate	0.5522
P-glycoprotein Inhibitor	Non-inhibitor	0.7443
P-glycoprotein Inhibitor	Non-inhibitor	0.6366
Renal Organic Cation Transporter	Non-inhibitor	0.8052
Distribution
Subcellular localization	Mitochondria	0.8687
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7953
CYP450 2D6 Substrate	Non-substrate	0.9234
CYP450 3A4 Substrate	Non-substrate	0.6672
CYP450 1A2 Inhibitor	Non-inhibitor	0.6960
CYP450 2C9 Inhibitor	Non-inhibitor	0.5077
CYP450 2D6 Inhibitor	Non-inhibitor	0.9169
CYP450 2C19 Inhibitor	Inhibitor	0.5178
CYP450 3A4 Inhibitor	Non-inhibitor	0.8345
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9787
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9530
AMES Toxicity	Non AMES toxic	0.9191
Carcinogens	Non-carcinogens	0.5882
Fish Toxicity	High FHMT	0.9823
Tetrahymena Pyriformis Toxicity	High TPT	0.9966
Honey Bee Toxicity	High HBT	0.6534
Biodegradation	Not ready biodegradable	0.8523
Acute Oral Toxicity	III	0.7920
Carcinogenicity (Three-class)	Non-required	0.4976

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.7766	LogS
Caco-2 Permeability	1.0051	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2544	LD50, mol/kg
Fish Toxicity	-0.3678	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.6936	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 acid esters
Alternative Parents	Carboxylic acid esters Tricarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Tricarboxylic acid or derivatives - Benzoyl - Carboxylic acid ester - 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 acid esters. These are ester derivatives of benzoic acid.