2,2-DIMETHYL-1,3-PROPANEDIOL DIBENZOATE

Mainterm	2,2-DIMETHYL-1,3-PROPANEDIOL DIBENZOATE
CAS Reg.No.(or other ID)	4196-89-8
Regnum	175.105

From www.fda.gov

2D Structure
CID	20169
IUPAC Name	(3-benzoyloxy-2,2-dimethylpropyl) benzoate
InChI	InChI=1S/C19H20O4/c1-19(2,13-22-17(20)15-9-5-3-6-10-15)14-23-18(21)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3
InChI Key	DYJIIMFHSZKBDY-UHFFFAOYSA-N
Canonical SMILES	CC(C)(COC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2
Molecular Formula	C19H20O4
Wikipedia	neopentyl glycol dibenzoate

From Pubchem

Property Name	Property Value
Molecular Weight	312.365
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Complexity	354.0
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 A A A A A A A A A A B Q 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	52.6
Monoisotopic Mass	312.136
Exact Mass	312.136
XLogP3	None
XLogP3-AA	4.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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+	0.9646
Human Intestinal Absorption	HIA+	0.9798
Caco-2 Permeability	Caco2+	0.6547
P-glycoprotein Substrate	Non-substrate	0.5144
P-glycoprotein Inhibitor	Non-inhibitor	0.6757
P-glycoprotein Inhibitor	Non-inhibitor	0.6366
Renal Organic Cation Transporter	Non-inhibitor	0.8266
Distribution
Subcellular localization	Mitochondria	0.8658
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8251
CYP450 2D6 Substrate	Non-substrate	0.9247
CYP450 3A4 Substrate	Non-substrate	0.5709
CYP450 1A2 Inhibitor	Non-inhibitor	0.7842
CYP450 2C9 Inhibitor	Inhibitor	0.5391
CYP450 2D6 Inhibitor	Non-inhibitor	0.9202
CYP450 2C19 Inhibitor	Non-inhibitor	0.5887
CYP450 3A4 Inhibitor	Non-inhibitor	0.8640
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5214
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9890
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9468
AMES Toxicity	Non AMES toxic	0.9340
Carcinogens	Non-carcinogens	0.5177
Fish Toxicity	High FHMT	0.9923
Tetrahymena Pyriformis Toxicity	High TPT	0.9961
Honey Bee Toxicity	High HBT	0.6885
Biodegradation	Not ready biodegradable	0.8922
Acute Oral Toxicity	III	0.5402
Carcinogenicity (Three-class)	Non-required	0.5286

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.1944	LogS
Caco-2 Permeability	1.1321	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0935	LD50, mol/kg
Fish Toxicity	-0.4196	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5662	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 Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Dicarboxylic acids and derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - 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.