ANISALDEHYDE PROPYLENEGLYCOL ACETAL

Mainterm	ANISALDEHYDE PROPYLENEGLYCOL ACETAL
Doc Type	EAF
CAS Reg.No.(or other ID)	6414-32-0
Regnum

From www.fda.gov

2D Structure
CID	98081
IUPAC Name	2-(4-methoxyphenyl)-4-methyl-1,3-dioxolane
InChI	InChI=1S/C11H14O3/c1-8-7-13-11(14-8)9-3-5-10(12-2)6-4-9/h3-6,8,11H,7H2,1-2H3
InChI Key	DTACWEXJFYOAKS-UHFFFAOYSA-N
Canonical SMILES	CC1COC(O1)C2=CC=C(C=C2)OC
Molecular Formula	C11H14O3
Wikipedia	anisaldehyde propyleneglycol acetal

From Pubchem

Property Name	Property Value
Molecular Weight	194.23
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	175.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A A A A A A A A A A A A A A A A A A A A S 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 B S w m A M y D o A A B A C A A i B C A A A C C A A g I A A I i A A G C I g d J i K E M R q i M C A k w B E O q A e A 4 C w O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	27.7
Monoisotopic Mass	194.094
Exact Mass	194.094
XLogP3	None
XLogP3-AA	1.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.8975
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6981
P-glycoprotein Substrate	Non-substrate	0.7427
P-glycoprotein Inhibitor	Non-inhibitor	0.7795
P-glycoprotein Inhibitor	Non-inhibitor	0.8609
Renal Organic Cation Transporter	Non-inhibitor	0.8589
Distribution
Subcellular localization	Mitochondria	0.8351
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8386
CYP450 2D6 Substrate	Non-substrate	0.8550
CYP450 3A4 Substrate	Non-substrate	0.5652
CYP450 1A2 Inhibitor	Inhibitor	0.6502
CYP450 2C9 Inhibitor	Non-inhibitor	0.8287
CYP450 2D6 Inhibitor	Non-inhibitor	0.8151
CYP450 2C19 Inhibitor	Non-inhibitor	0.6652
CYP450 3A4 Inhibitor	Non-inhibitor	0.8758
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5932
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9790
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9621
AMES Toxicity	Non AMES toxic	0.6092
Carcinogens	Non-carcinogens	0.8795
Fish Toxicity	High FHMT	0.6158
Tetrahymena Pyriformis Toxicity	High TPT	0.9452
Honey Bee Toxicity	High HBT	0.7619
Biodegradation	Ready biodegradable	0.6064
Acute Oral Toxicity	III	0.7949
Carcinogenicity (Three-class)	Warning	0.4370

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2193	LogS
Caco-2 Permeability	1.1648	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5463	LD50, mol/kg
Fish Toxicity	1.1739	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4165	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Anisoles
Intermediate Tree Nodes	Not available
Direct Parent	Anisoles
Alternative Parents	Acetals Alkyl aryl ethers Methoxybenzenes Hydrocarbon derivatives 1,3-dioxolanes Phenoxy compounds Oxacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Ether - Acetal - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.