BENZOGUANAMINE

From www.fda.gov

2D Structure
CID	7064
IUPAC Name	6-phenyl-1,3,5-triazine-2,4-diamine
InChI	InChI=1S/C9H9N5/c10-8-12-7(13-9(11)14-8)6-4-2-1-3-5-6/h1-5H,(H4,10,11,12,13,14)
InChI Key	GZVHEAJQGPRDLQ-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N
Molecular Formula	C9H9N5
Wikipedia	benzoguanamine

From Pubchem

Property Name	Property Value
Molecular Weight	187.206
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Complexity	170.0
CACTVS Substructure Key Fingerprint	A A A D c c B z g 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 8 Q A A A A A A A A A A B w A A A H A A Q A A A A D A C B G w A x E I Z I E A C g A i J i J A C C g A k g A K A J i C A g B J i I K K K A m R G E I A h o g A I I i A c Q g A A O 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	90.7
Monoisotopic Mass	187.086
Exact Mass	187.086
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9270
Human Intestinal Absorption	HIA+	0.9958
Caco-2 Permeability	Caco2+	0.6975
P-glycoprotein Substrate	Non-substrate	0.7687
P-glycoprotein Inhibitor	Non-inhibitor	0.9674
P-glycoprotein Inhibitor	Non-inhibitor	0.9277
Renal Organic Cation Transporter	Non-inhibitor	0.8332
Distribution
Subcellular localization	Lysosome	0.4120
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8766
CYP450 2D6 Substrate	Non-substrate	0.8710
CYP450 3A4 Substrate	Non-substrate	0.8016
CYP450 1A2 Inhibitor	Inhibitor	0.6404
CYP450 2C9 Inhibitor	Non-inhibitor	0.9476
CYP450 2D6 Inhibitor	Non-inhibitor	0.9391
CYP450 2C19 Inhibitor	Non-inhibitor	0.7745
CYP450 3A4 Inhibitor	Non-inhibitor	0.7816
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7245
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9710
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8183
AMES Toxicity	Non AMES toxic	0.7745
Carcinogens	Non-carcinogens	0.8910
Fish Toxicity	Low FHMT	0.8589
Tetrahymena Pyriformis Toxicity	High TPT	0.7734
Honey Bee Toxicity	Low HBT	0.8341
Biodegradation	Not ready biodegradable	0.9856
Acute Oral Toxicity	III	0.5890
Carcinogenicity (Three-class)	Non-required	0.6929

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9020	LogS
Caco-2 Permeability	1.2895	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2212	LD50, mol/kg
Fish Toxicity	2.1367	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0645	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Triazines
Subclass	Aminotriazines
Intermediate Tree Nodes	Not available
Direct Parent	1,3,5-triazine-2,4-diamines
Alternative Parents	Organopnictogen compounds Benzene and substituted derivatives Hydrocarbon derivatives 1,3,5-triazines Heteroaromatic compounds Primary amines Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	2,4-diamine-s-triazine - 1,3,5-triazine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,3,5-triazine-2,4-diamines. These are aromatic compounds containing a 1,3,5-triazine ring which is 2,4-disusbtituted wit amine groups.