N-DODECYLGUANIDINE ACETATE

From www.fda.gov

2D Structure
CID	17110
IUPAC Name	acetic acid;2-dodecylguanidine
InChI	InChI=1S/C13H29N3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;1-2(3)4/h2-12H2,1H3,(H4,14,15,16);1H3,(H,3,4)
InChI Key	YIKWKLYQRFRGPM-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCN=C(N)N.CC(=O)O
Molecular Formula	C15H33N3O2
Wikipedia	dodine

From Pubchem

Property Name	Property Value
Molecular Weight	287.448
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Complexity	194.0
CACTVS Substructure Key Fingerprint	A A A D c f B z 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 Q C A A A C A D B g A Q D C A J A A g A o A A C Q L 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	102.0
Monoisotopic Mass	287.257
Exact Mass	287.257
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.8137
Human Intestinal Absorption	HIA+	0.9628
Caco-2 Permeability	Caco2-	0.6149
P-glycoprotein Substrate	Substrate	0.6042
P-glycoprotein Inhibitor	Non-inhibitor	0.9701
P-glycoprotein Inhibitor	Non-inhibitor	0.7741
Renal Organic Cation Transporter	Non-inhibitor	0.6531
Distribution
Subcellular localization	Mitochondria	0.6056
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8246
CYP450 2D6 Substrate	Non-substrate	0.7013
CYP450 3A4 Substrate	Non-substrate	0.7525
CYP450 1A2 Inhibitor	Non-inhibitor	0.7456
CYP450 2C9 Inhibitor	Non-inhibitor	0.6954
CYP450 2D6 Inhibitor	Non-inhibitor	0.5692
CYP450 2C19 Inhibitor	Non-inhibitor	0.7967
CYP450 3A4 Inhibitor	Non-inhibitor	0.9413
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9751
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9588
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9324
AMES Toxicity	Non AMES toxic	0.7538
Carcinogens	Non-carcinogens	0.7570
Fish Toxicity	High FHMT	0.6416
Tetrahymena Pyriformis Toxicity	High TPT	0.9951
Honey Bee Toxicity	Low HBT	0.7262
Biodegradation	Not ready biodegradable	0.6751
Acute Oral Toxicity	III	0.6022
Carcinogenicity (Three-class)	Non-required	0.5903

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3851	LogS
Caco-2 Permeability	0.2128	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1875	LD50, mol/kg
Fish Toxicity	2.0941	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1665	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 Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Carboximidamides Carbonyl compounds
Molecular Framework	Not available
Substituents	Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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.