N-DODECYLGUANIDINE HYDROCHLORIDE

Mainterm	N-DODECYLGUANIDINE HYDROCHLORIDE
CAS Reg.No.(or other ID)	13590-97-1
Regnum	176.170 176.300

From www.fda.gov

2D Structure
CID	61649
IUPAC Name	2-dodecylguanidine;hydrochloride
InChI	InChI=1S/C13H29N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H4,14,15,16);1H
InChI Key	CGMKPKRNUNDACU-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCN=C(N)N.Cl
Molecular Formula	C13H30ClN3
Wikipedia	dodecylguanidine hydrochloride

From Pubchem

Property Name	Property Value
Molecular Weight	263.854
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	11
Complexity	163.0
CACTVS Substructure Key Fingerprint	A A A D c e B z A A A E 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 Q A A A A C A D B A A Q D A A J A A A A g A A A A J A A A A A E A A A A A A A A A A A A A A A I A g A A A A A A A A A A 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	64.4
Monoisotopic Mass	263.213
Exact Mass	263.213
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8953
Human Intestinal Absorption	HIA+	0.9948
Caco-2 Permeability	Caco2-	0.5210
P-glycoprotein Substrate	Substrate	0.5816
P-glycoprotein Inhibitor	Non-inhibitor	0.9167
P-glycoprotein Inhibitor	Non-inhibitor	0.5062
Renal Organic Cation Transporter	Inhibitor	0.5532
Distribution
Subcellular localization	Lysosome	0.6471
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7808
CYP450 2D6 Substrate	Non-substrate	0.5642
CYP450 3A4 Substrate	Non-substrate	0.7200
CYP450 1A2 Inhibitor	Non-inhibitor	0.6528
CYP450 2C9 Inhibitor	Non-inhibitor	0.8492
CYP450 2D6 Inhibitor	Inhibitor	0.5309
CYP450 2C19 Inhibitor	Non-inhibitor	0.7563
CYP450 3A4 Inhibitor	Non-inhibitor	0.9440
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8788
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8812
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8703
AMES Toxicity	Non AMES toxic	0.6416
Carcinogens	Non-carcinogens	0.6371
Fish Toxicity	High FHMT	0.7558
Tetrahymena Pyriformis Toxicity	High TPT	0.9990
Honey Bee Toxicity	Low HBT	0.6995
Biodegradation	Not ready biodegradable	0.9212
Acute Oral Toxicity	III	0.4719
Carcinogenicity (Three-class)	Non-required	0.6683

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5736	LogS
Caco-2 Permeability	0.4442	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7252	LD50, mol/kg
Fish Toxicity	1.4919	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6998	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Guanidines
Intermediate Tree Nodes	Not available
Direct Parent	Guanidines
Alternative Parents	Organopnictogen compounds Carboximidamides Propargyl-type 1,3-dipolar organic compounds Hydrochlorides Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organopnictogen compound - Hydrocarbon derivative - Hydrochloride - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as guanidines. These are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.