Octane-1,3-diol

Chemical name	Octane-1,3-diol
CAS number	23433-05-8
Flavouring type	substances
FL No.	02.198
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	90927
IUPAC Name	octane-1,3-diol
InChI	InChI=1S/C8H18O2/c1-2-3-4-5-8(10)6-7-9/h8-10H,2-7H2,1H3
InChI Key	DCTMXCOHGKSXIZ-UHFFFAOYSA-N
Canonical SMILES	CCCCCC(CCO)O
Molecular Formula	C8H18O2

From Pubchem

Property Name	Property Value
Molecular Weight	146.23
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	64.3
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 C A A A C B S g g A I C A A A A A g 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 E A I A A A A A Q A A F A A A A A A G A w K 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	40.5
Monoisotopic Mass	146.131
Exact Mass	146.131
XLogP3	None
XLogP3-AA	1.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.8409
Human Intestinal Absorption	HIA+	0.9924
Caco-2 Permeability	Caco2+	0.6095
P-glycoprotein Substrate	Non-substrate	0.5519
P-glycoprotein Inhibitor	Non-inhibitor	0.9090
P-glycoprotein Inhibitor	Non-inhibitor	0.6804
Renal Organic Cation Transporter	Non-inhibitor	0.8798
Distribution
Subcellular localization	Lysosome	0.5457
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8291
CYP450 2D6 Substrate	Non-substrate	0.8313
CYP450 3A4 Substrate	Non-substrate	0.6613
CYP450 1A2 Inhibitor	Inhibitor	0.6131
CYP450 2C9 Inhibitor	Non-inhibitor	0.8469
CYP450 2D6 Inhibitor	Non-inhibitor	0.7814
CYP450 2C19 Inhibitor	Non-inhibitor	0.8831
CYP450 3A4 Inhibitor	Non-inhibitor	0.8591
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7892
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8476
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7300
AMES Toxicity	Non AMES toxic	0.9615
Carcinogens	Non-carcinogens	0.6009
Fish Toxicity	Low FHMT	0.7805
Tetrahymena Pyriformis Toxicity	High TPT	0.7080
Honey Bee Toxicity	High HBT	0.6696
Biodegradation	Ready biodegradable	0.9455
Acute Oral Toxicity	IV	0.6360
Carcinogenicity (Three-class)	Non-required	0.7377

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0388	LogS
Caco-2 Permeability	0.9665	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	0.8951	LD50, mol/kg
Fish Toxicity	2.2363	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3159	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty alcohols
Intermediate Tree Nodes	Not available
Direct Parent	Fatty alcohols
Alternative Parents	Primary alcohols Hydrocarbon derivatives Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.