PHENYLACETALDEHYDE DIETHYL ACETAL

Mainterm	PHENYLACETALDEHYDE DIETHYL ACETAL
Doc Type	EAF
CAS Reg.No.(or other ID)	6314-97-2
Regnum

From www.fda.gov

2D Structure
CID	80584
IUPAC Name	2,2-diethoxyethylbenzene
InChI	InChI=1S/C12H18O2/c1-3-13-12(14-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChI Key	FYERTDTXGGOMGT-UHFFFAOYSA-N
Canonical SMILES	CCOC(CC1=CC=CC=C1)OCC
Molecular Formula	C12H18O2
Wikipedia	phenylacetaldehyde diethyl acetal

From Pubchem

Property Name	Property Value
Molecular Weight	194.274
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	124.0
CACTVS Substructure Key Fingerprint	A A A D c e B w M 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 A A A A A A A A A A A B A A A A G g A A A A A A D A C w m A M y C I A A B A C A A i B C A A A C A A A g A A A I i A A A A I g Y I C K A E R C i I A A k w A E M i A e A w K A 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	18.5
Monoisotopic Mass	194.131
Exact Mass	194.131
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9635
Human Intestinal Absorption	HIA+	0.9926
Caco-2 Permeability	Caco2+	0.7658
P-glycoprotein Substrate	Non-substrate	0.7039
P-glycoprotein Inhibitor	Non-inhibitor	0.8917
P-glycoprotein Inhibitor	Non-inhibitor	0.9582
Renal Organic Cation Transporter	Non-inhibitor	0.8246
Distribution
Subcellular localization	Mitochondria	0.6708
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8801
CYP450 2D6 Substrate	Non-substrate	0.8982
CYP450 3A4 Substrate	Non-substrate	0.7131
CYP450 1A2 Inhibitor	Non-inhibitor	0.5329
CYP450 2C9 Inhibitor	Non-inhibitor	0.9019
CYP450 2D6 Inhibitor	Non-inhibitor	0.8790
CYP450 2C19 Inhibitor	Non-inhibitor	0.8584
CYP450 3A4 Inhibitor	Non-inhibitor	0.9117
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5445
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8460
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8239
AMES Toxicity	Non AMES toxic	0.8841
Carcinogens	Carcinogens	0.5714
Fish Toxicity	High FHMT	0.7901
Tetrahymena Pyriformis Toxicity	High TPT	0.9632
Honey Bee Toxicity	High HBT	0.7235
Biodegradation	Not ready biodegradable	0.5528
Acute Oral Toxicity	III	0.8678
Carcinogenicity (Three-class)	Non-required	0.6040

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3121	LogS
Caco-2 Permeability	1.3190	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7657	LD50, mol/kg
Fish Toxicity	1.9148	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5338	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.