1,3-DI-O-TOLYLGUANIDINE

From www.fda.gov

2D Structure
CID	7333
IUPAC Name	1,2-bis(2-methylphenyl)guanidine
InChI	InChI=1S/C15H17N3/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h3-10H,1-2H3,(H3,16,17,18)
InChI Key	OPNUROKCUBTKLF-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=CC=C1NC(=NC2=CC=CC=C2C)N
Molecular Formula	C15H17N3
Wikipedia	1,3-di-O-tolylguanidine

From Pubchem

Property Name	Property Value
Molecular Weight	239.322
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	288.0
CACTVS Substructure Key Fingerprint	A A A D c e B z 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 w Y A A A A A A A A A A B Q A A A H A A Q A A A A D A i B G A A z w I L A A A C g A i R C Z A C C A A E h A g A J i A A A Z I i I I C L A m Z G E I A h g k A J I y C c Q g A A O A A A A A A A C A A A A A A A A A A Q A A A A A A A A A A A = =
Topological Polar Surface Area	50.4
Monoisotopic Mass	239.142
Exact Mass	239.142
XLogP3	None
XLogP3-AA	3.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.7914
Human Intestinal Absorption	HIA+	0.9600
Caco-2 Permeability	Caco2+	0.5777
P-glycoprotein Substrate	Non-substrate	0.6420
P-glycoprotein Inhibitor	Non-inhibitor	0.8616
P-glycoprotein Inhibitor	Non-inhibitor	0.8160
Renal Organic Cation Transporter	Non-inhibitor	0.6736
Distribution
Subcellular localization	Mitochondria	0.5671
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7388
CYP450 2D6 Substrate	Non-substrate	0.7377
CYP450 3A4 Substrate	Non-substrate	0.7226
CYP450 1A2 Inhibitor	Non-inhibitor	0.9139
CYP450 2C9 Inhibitor	Non-inhibitor	0.9230
CYP450 2D6 Inhibitor	Non-inhibitor	0.9230
CYP450 2C19 Inhibitor	Non-inhibitor	0.9484
CYP450 3A4 Inhibitor	Non-inhibitor	0.9072
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5422
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9582
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8740
AMES Toxicity	AMES toxic	0.7332
Carcinogens	Non-carcinogens	0.6081
Fish Toxicity	High FHMT	0.8329
Tetrahymena Pyriformis Toxicity	High TPT	0.9966
Honey Bee Toxicity	Low HBT	0.7993
Biodegradation	Not ready biodegradable	0.9890
Acute Oral Toxicity	III	0.7213
Carcinogenicity (Three-class)	Non-required	0.5342

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9179	LogS
Caco-2 Permeability	1.0145	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8641	LD50, mol/kg
Fish Toxicity	1.5688	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1039	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Toluenes
Intermediate Tree Nodes	Not available
Direct Parent	Toluenes
Alternative Parents	Organopnictogen compounds Guanidines Hydrocarbon derivatives Imines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Toluene - Guanidine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Imine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.