Urea, N,N"-1,3-propanediylbis[N'-octadecyl-]

Mainterm	Urea, N,N"-1,3-propanediylbis[N'-octadecyl-]
CAS Reg.No.(or other ID)	35674-65-8
Regnum

From www.fda.gov

2D Structure
CID	56842857
IUPAC Name	1-octadecyl-3-[3-(octadecylcarbamoylamino)propyl]urea
InChI	InChI=1S/C41H84N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-42-40(46)44-38-35-39-45-41(47)43-37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-39H2,1-2H3,(H2,42,44,46)(H2,43,45,47)
InChI Key	UZXKVMHAGOJYHP-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCNC(=O)NCCCNC(=O)NCCCCCCCCCCCCCCCCCC
Molecular Formula	C41H84N4O2
Wikipedia	1,3-bis(3-octadecylureido)propane

From Pubchem

Property Name	Property Value
Molecular Weight	665.149
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	38
Complexity	579.0
CACTVS Substructure Key Fingerprint	A A A D c f B / s 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 Q A A A A C A D B A A Q D A A L A A A A I A A A A E A A A A A A A A A A A A I A I A A C A A A I A w A A E A A A I F g I A A A E Q g 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 = =
Topological Polar Surface Area	82.3
Monoisotopic Mass	664.659
Exact Mass	664.659
XLogP3	None
XLogP3-AA	16.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	47
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+	0.9214
Human Intestinal Absorption	HIA+	0.9734
Caco-2 Permeability	Caco2-	0.5291
P-glycoprotein Substrate	Substrate	0.6086
P-glycoprotein Inhibitor	Non-inhibitor	0.6562
P-glycoprotein Inhibitor	Non-inhibitor	0.6481
Renal Organic Cation Transporter	Non-inhibitor	0.8446
Distribution
Subcellular localization	Lysosome	0.5216
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7418
CYP450 2D6 Substrate	Non-substrate	0.7392
CYP450 3A4 Substrate	Non-substrate	0.7314
CYP450 1A2 Inhibitor	Non-inhibitor	0.7723
CYP450 2C9 Inhibitor	Non-inhibitor	0.7674
CYP450 2D6 Inhibitor	Non-inhibitor	0.8287
CYP450 2C19 Inhibitor	Non-inhibitor	0.7317
CYP450 3A4 Inhibitor	Non-inhibitor	0.9077
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8686
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8925
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8201
AMES Toxicity	Non AMES toxic	0.7878
Carcinogens	Non-carcinogens	0.6856
Fish Toxicity	High FHMT	0.5516
Tetrahymena Pyriformis Toxicity	High TPT	0.9909
Honey Bee Toxicity	Low HBT	0.7422
Biodegradation	Ready biodegradable	0.7024
Acute Oral Toxicity	III	0.7080
Carcinogenicity (Three-class)	Non-required	0.6786

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0302	LogS
Caco-2 Permeability	0.4172	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9755	LD50, mol/kg
Fish Toxicity	1.7652	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0681	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic carbonic acids and derivatives
Subclass	Ureas
Intermediate Tree Nodes	Not available
Direct Parent	Ureas
Alternative Parents	Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Urea - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as ureas. These are compounds containing two amine groups joined by a carbonyl (C=O) functional group.