1-Isoamyloxy-1-ethoxypropane

Chemical name	1-Isoamyloxy-1-ethoxypropane
CAS number	238757-30-7
COE number	10038
Flavouring type	substances
FL No.	06.043
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	53422435
IUPAC Name	1-(1-ethoxypropoxy)-3-methylbutane
InChI	InChI=1S/C10H22O2/c1-5-10(11-6-2)12-8-7-9(3)4/h9-10H,5-8H2,1-4H3
InChI Key	WMLCXIOXLJBRRH-UHFFFAOYSA-N
Canonical SMILES	CCC(OCC)OCCC(C)C
Molecular Formula	C10H22O2

From Pubchem

Property Name	Property Value
Molecular Weight	174.284
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Complexity	91.8
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 A A A A A A A A A A A A A A A A A G g A A A A A A D Q C w g A M C C 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 A A A A A Q A A A A A A A i A A A E A A A E A A A A A A A I 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	174.162
Exact Mass	174.162
XLogP3	None
XLogP3-AA	3.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9628
Human Intestinal Absorption	HIA+	0.9882
Caco-2 Permeability	Caco2+	0.7105
P-glycoprotein Substrate	Non-substrate	0.6646
P-glycoprotein Inhibitor	Non-inhibitor	0.8635
P-glycoprotein Inhibitor	Non-inhibitor	0.8825
Renal Organic Cation Transporter	Non-inhibitor	0.8666
Distribution
Subcellular localization	Mitochondria	0.5125
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8725
CYP450 2D6 Substrate	Non-substrate	0.8643
CYP450 3A4 Substrate	Non-substrate	0.5992
CYP450 1A2 Inhibitor	Non-inhibitor	0.8029
CYP450 2C9 Inhibitor	Non-inhibitor	0.9278
CYP450 2D6 Inhibitor	Non-inhibitor	0.9278
CYP450 2C19 Inhibitor	Non-inhibitor	0.9071
CYP450 3A4 Inhibitor	Non-inhibitor	0.9659
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8693
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8753
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8298
AMES Toxicity	Non AMES toxic	0.9276
Carcinogens	Carcinogens	0.6883
Fish Toxicity	High FHMT	0.8617
Tetrahymena Pyriformis Toxicity	High TPT	0.9649
Honey Bee Toxicity	High HBT	0.7830
Biodegradation	Ready biodegradable	0.6101
Acute Oral Toxicity	III	0.8964
Carcinogenicity (Three-class)	Non-required	0.6177

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4926	LogS
Caco-2 Permeability	1.1505	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6814	LD50, mol/kg
Fish Toxicity	1.1006	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5953	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Not available
Direct Parent	Acetals
Alternative Parents	Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acetal - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as acetals. These are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.