N,N-BIS(2-HYDROXYETHYL)BUTYLAMINE

Mainterm	N,N-BIS(2-HYDROXYETHYL)BUTYLAMINE
CAS Reg.No.(or other ID)	102-79-4
Regnum	178.3910

From www.fda.gov

2D Structure
CID	7620
IUPAC Name	2-[butyl(2-hydroxyethyl)amino]ethanol
InChI	InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3
InChI Key	GVNHOISKXMSMPX-UHFFFAOYSA-N
Canonical SMILES	CCCCN(CCO)CCO
Molecular Formula	C8H19NO2
Wikipedia	N-butyldiethanolamine

From Pubchem

Property Name	Property Value
Molecular Weight	161.245
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Complexity	72.5
CACTVS Substructure Key Fingerprint	A A A D c e B y 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 H g A A C A A A C A D h g A Y C A A M A A g A A A A A A A A A A A A A A A A A A A A A I A A A C E A A A g A A E A A A A A A C Q 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 = =
Topological Polar Surface Area	43.7
Monoisotopic Mass	161.142
Exact Mass	161.142
XLogP3	None
XLogP3-AA	0.1
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	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.6281
Human Intestinal Absorption	HIA+	0.9838
Caco-2 Permeability	Caco2+	0.6804
P-glycoprotein Substrate	Substrate	0.6027
P-glycoprotein Inhibitor	Non-inhibitor	0.8838
P-glycoprotein Inhibitor	Non-inhibitor	0.8275
Renal Organic Cation Transporter	Non-inhibitor	0.7518
Distribution
Subcellular localization	Lysosome	0.8519
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7899
CYP450 2D6 Substrate	Non-substrate	0.6946
CYP450 3A4 Substrate	Non-substrate	0.7254
CYP450 1A2 Inhibitor	Non-inhibitor	0.8006
CYP450 2C9 Inhibitor	Non-inhibitor	0.8828
CYP450 2D6 Inhibitor	Non-inhibitor	0.8193
CYP450 2C19 Inhibitor	Non-inhibitor	0.9233
CYP450 3A4 Inhibitor	Non-inhibitor	0.9440
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9396
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5249
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7665
AMES Toxicity	Non AMES toxic	0.9407
Carcinogens	Non-carcinogens	0.5309
Fish Toxicity	Low FHMT	0.6755
Tetrahymena Pyriformis Toxicity	Low TPT	0.9627
Honey Bee Toxicity	Low HBT	0.6381
Biodegradation	Not ready biodegradable	0.6534
Acute Oral Toxicity	III	0.8077
Carcinogenicity (Three-class)	Non-required	0.6699

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4865	LogS
Caco-2 Permeability	1.0481	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6749	LD50, mol/kg
Fish Toxicity	3.2822	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.6599	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Alkanolamines
Direct Parent	1,2-aminoalcohols
Alternative Parents	Organopnictogen compounds Trialkylamines Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.