TRIPHENYLGUANIDINE

From www.fda.gov

2D Structure
CID	7539
IUPAC Name	1,2,3-triphenylguanidine
InChI	InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H,(H2,20,21,22)
InChI Key	FUPAJKKAHDLPAZ-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)NC3=CC=CC=C3
Molecular Formula	C19H17N3
Wikipedia	1,2,3-triphenylguanidine

From Pubchem

Property Name	Property Value
Molecular Weight	287.366
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Complexity	313.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 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 M A A A A A A A A A B U A A A H A A Q A A A A C A i B E A A x w I L A A A C g A C 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 o k A J I y C 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 = =
Topological Polar Surface Area	36.4
Monoisotopic Mass	287.142
Exact Mass	287.142
XLogP3	None
XLogP3-AA	4.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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+	0.8796
Human Intestinal Absorption	HIA+	0.9409
Caco-2 Permeability	Caco2+	0.5464
P-glycoprotein Substrate	Non-substrate	0.7109
P-glycoprotein Inhibitor	Non-inhibitor	0.9087
P-glycoprotein Inhibitor	Non-inhibitor	0.6960
Renal Organic Cation Transporter	Non-inhibitor	0.6213
Distribution
Subcellular localization	Mitochondria	0.5790
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7232
CYP450 2D6 Substrate	Non-substrate	0.6843
CYP450 3A4 Substrate	Non-substrate	0.7760
CYP450 1A2 Inhibitor	Non-inhibitor	0.7965
CYP450 2C9 Inhibitor	Non-inhibitor	0.8671
CYP450 2D6 Inhibitor	Non-inhibitor	0.5687
CYP450 2C19 Inhibitor	Non-inhibitor	0.6794
CYP450 3A4 Inhibitor	Non-inhibitor	0.9433
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5390
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9204
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9317
AMES Toxicity	AMES toxic	0.6287
Carcinogens	Non-carcinogens	0.6635
Fish Toxicity	High FHMT	0.8688
Tetrahymena Pyriformis Toxicity	High TPT	0.9982
Honey Bee Toxicity	Low HBT	0.7311
Biodegradation	Not ready biodegradable	0.9727
Acute Oral Toxicity	II	0.7431
Carcinogenicity (Three-class)	Non-required	0.6729

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8526	LogS
Caco-2 Permeability	1.0943	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7845	LD50, mol/kg
Fish Toxicity	1.2107	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3959	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Monocyclic benzene moiety - Guanidine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.