(Z)-5-Decenal

Chemical name	(Z)-5-Decenal
CAS number	21662-08-8
Flavouring type	substances
FL No.	05.217
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	53427486
IUPAC Name	dec-5-enal
InChI	InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h5-6,10H,2-4,7-9H2,1H3
InChI Key	FJVGFBFLXXDIAP-UHFFFAOYSA-N
Canonical SMILES	CCCCC=CCCCC=O
Molecular Formula	C10H18O
Wikipedia	(5Z)-5-decenal

From Pubchem

Property Name	Property Value
Molecular Weight	154.253
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	7
Complexity	105.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 G g A A A A A A C A C g g A I C A A A A A A C I A C h S g A A A A A A g A A A I C A E A A A g A A B I A A Q A A A A A A g A A I A A I 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 = =
Topological Polar Surface Area	17.1
Monoisotopic Mass	154.136
Exact Mass	154.136
XLogP3	None
XLogP3-AA	2.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9807
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8639
P-glycoprotein Substrate	Non-substrate	0.6439
P-glycoprotein Inhibitor	Non-inhibitor	0.8736
P-glycoprotein Inhibitor	Non-inhibitor	0.8510
Renal Organic Cation Transporter	Non-inhibitor	0.8914
Distribution
Subcellular localization	Plasma membrane	0.6886
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7893
CYP450 2D6 Substrate	Non-substrate	0.8707
CYP450 3A4 Substrate	Non-substrate	0.7290
CYP450 1A2 Inhibitor	Inhibitor	0.7881
CYP450 2C9 Inhibitor	Non-inhibitor	0.9259
CYP450 2D6 Inhibitor	Non-inhibitor	0.9662
CYP450 2C19 Inhibitor	Non-inhibitor	0.9387
CYP450 3A4 Inhibitor	Non-inhibitor	0.9791
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8093
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7531
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9276
AMES Toxicity	Non AMES toxic	0.6654
Carcinogens	Carcinogens	0.5806
Fish Toxicity	High FHMT	0.9752
Tetrahymena Pyriformis Toxicity	High TPT	0.9998
Honey Bee Toxicity	High HBT	0.7595
Biodegradation	Ready biodegradable	0.5560
Acute Oral Toxicity	III	0.8534
Carcinogenicity (Three-class)	Non-required	0.7102

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9494	LogS
Caco-2 Permeability	1.4405	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6554	LD50, mol/kg
Fish Toxicity	-0.3843	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9751	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Aldehydes
Direct Parent	Medium-chain aldehydes
Alternative Parents	Hydrocarbon derivatives Alpha-hydrogen aldehydes Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Medium-chain aldehyde - Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.