Hex-3(cis)-enyl anisate

Chemical name	Hex-3(cis)-enyl anisate
CAS number	121432-33-5
Flavouring type	substances
FL No.	09.560
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	21151089
IUPAC Name	2-methyl-N-(nitrosomethyl)butan-1-amine
InChI	InChI=1S/C6H14N2O/c1-3-6(2)4-7-5-8-9/h6-7H,3-5H2,1-2H3
InChI Key	HPDWXKAIDOKHOC-UHFFFAOYSA-N
Canonical SMILES	CCC(C)CNCN=O
Molecular Formula	C6H14N2O

From Pubchem

Property Name	Property Value
Molecular Weight	130.191
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	75.5
CACTVS Substructure Key Fingerprint	A A A D c c B j 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 A A A A A A A A A A A A A H A A U A A A A D Q D B A A Q D A A L Q A A A B A A A A A g A A A A A A A A A A A I A I A A C A A A A A g A A E A A A A E A I A 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	41.5
Monoisotopic Mass	130.111
Exact Mass	130.111
XLogP3	None
XLogP3-AA	0.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9444
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.5072
P-glycoprotein Substrate	Non-substrate	0.5754
P-glycoprotein Inhibitor	Non-inhibitor	0.7786
P-glycoprotein Inhibitor	Non-inhibitor	0.8906
Renal Organic Cation Transporter	Non-inhibitor	0.8236
Distribution
Subcellular localization	Lysosome	0.7669
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9179
CYP450 2D6 Substrate	Non-substrate	0.7560
CYP450 3A4 Substrate	Non-substrate	0.7270
CYP450 1A2 Inhibitor	Non-inhibitor	0.6896
CYP450 2C9 Inhibitor	Non-inhibitor	0.7571
CYP450 2D6 Inhibitor	Non-inhibitor	0.8274
CYP450 2C19 Inhibitor	Non-inhibitor	0.7629
CYP450 3A4 Inhibitor	Non-inhibitor	0.9262
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9159
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.5162
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8157
AMES Toxicity	AMES toxic	0.6374
Carcinogens	Carcinogens	0.8552
Fish Toxicity	Low FHMT	0.8616
Tetrahymena Pyriformis Toxicity	High TPT	0.8903
Honey Bee Toxicity	Low HBT	0.5546
Biodegradation	Ready biodegradable	0.9078
Acute Oral Toxicity	III	0.5973
Carcinogenicity (Three-class)	Non-required	0.4612

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5895	LogS
Caco-2 Permeability	1.1254	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4892	LD50, mol/kg
Fish Toxicity	1.7346	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0040	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Organic nitroso compounds
Intermediate Tree Nodes	Not available
Direct Parent	C-nitroso compounds
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - C-nitroso compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as c-nitroso compounds. These are nitroso compounds with he general formula RN=O, where R is an organic group.