1,3-DIPHENYLGUANIDINE

From www.fda.gov

2D Structure
CID	7594
IUPAC Name	1,2-diphenylguanidine
InChI	InChI=1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16)
InChI Key	OWRCNXZUPFZXOS-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N
Molecular Formula	C13H13N3
Wikipedia	diphenylguanidine

From Pubchem

Property Name	Property Value
Molecular Weight	211.268
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	225.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 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 g 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	50.4
Monoisotopic Mass	211.111
Exact Mass	211.111
XLogP3	None
XLogP3-AA	2.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.8652
Human Intestinal Absorption	HIA+	0.9496
Caco-2 Permeability	Caco2-	0.5075
P-glycoprotein Substrate	Non-substrate	0.7165
P-glycoprotein Inhibitor	Non-inhibitor	0.9512
P-glycoprotein Inhibitor	Non-inhibitor	0.8055
Renal Organic Cation Transporter	Non-inhibitor	0.6422
Distribution
Subcellular localization	Lysosome	0.4849
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7798
CYP450 2D6 Substrate	Non-substrate	0.7105
CYP450 3A4 Substrate	Non-substrate	0.7982
CYP450 1A2 Inhibitor	Non-inhibitor	0.8666
CYP450 2C9 Inhibitor	Non-inhibitor	0.8450
CYP450 2D6 Inhibitor	Non-inhibitor	0.8079
CYP450 2C19 Inhibitor	Non-inhibitor	0.7900
CYP450 3A4 Inhibitor	Non-inhibitor	0.9275
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6485
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9506
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9305
AMES Toxicity	AMES toxic	0.7083
Carcinogens	Non-carcinogens	0.6478
Fish Toxicity	High FHMT	0.7661
Tetrahymena Pyriformis Toxicity	High TPT	0.9952
Honey Bee Toxicity	Low HBT	0.7421
Biodegradation	Not ready biodegradable	0.9732
Acute Oral Toxicity	II	0.8462
Carcinogenicity (Three-class)	Non-required	0.6364

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2558	LogS
Caco-2 Permeability	0.8866	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.9778	LD50, mol/kg
Fish Toxicity	1.4978	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9241	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.