MENAZON

From www.fda.gov

2D Structure
CID	6543
IUPAC Name	6-(dimethoxyphosphinothioylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
InChI	InChI=1S/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11)
InChI Key	SUYHYHLFUHHVJQ-UHFFFAOYSA-N
Canonical SMILES	COP(=S)(OC)SCC1=NC(=NC(=N1)N)N
Molecular Formula	C6H12N5O2PS2
Wikipedia	menazon

From Pubchem

Property Name	Property Value
Molecular Weight	281.289
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Complexity	253.0
CACTVS Substructure Key Fingerprint	A A A D c c B j s A J g A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A B g A A A H g Q Q A C A A A A C F Q w K D E A Z I E R A g A A I g J A A A g A k A A K A B A A A Q A A C A C A A A C A A A A A A I A A 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 A A A A A A A = =
Topological Polar Surface Area	167.0
Monoisotopic Mass	281.017
Exact Mass	281.017
XLogP3	None
XLogP3-AA	0.5
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+	0.9516
Human Intestinal Absorption	HIA+	0.9510
Caco-2 Permeability	Caco2-	0.5272
P-glycoprotein Substrate	Non-substrate	0.7334
P-glycoprotein Inhibitor	Non-inhibitor	0.8956
P-glycoprotein Inhibitor	Non-inhibitor	0.9907
Renal Organic Cation Transporter	Non-inhibitor	0.8006
Distribution
Subcellular localization	Lysosome	0.4381
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8004
CYP450 2D6 Substrate	Non-substrate	0.7980
CYP450 3A4 Substrate	Non-substrate	0.5984
CYP450 1A2 Inhibitor	Non-inhibitor	0.6110
CYP450 2C9 Inhibitor	Non-inhibitor	0.8290
CYP450 2D6 Inhibitor	Non-inhibitor	0.8773
CYP450 2C19 Inhibitor	Non-inhibitor	0.7251
CYP450 3A4 Inhibitor	Non-inhibitor	0.7738
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9233
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9451
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8071
AMES Toxicity	Non AMES toxic	0.5824
Carcinogens	Non-carcinogens	0.8881
Fish Toxicity	Low FHMT	0.9941
Tetrahymena Pyriformis Toxicity	High TPT	0.6052
Honey Bee Toxicity	Low HBT	0.5000
Biodegradation	Not ready biodegradable	0.9948
Acute Oral Toxicity	III	0.7926
Carcinogenicity (Three-class)	Non-required	0.5488

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9813	LogS
Caco-2 Permeability	0.9966	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5310	LD50, mol/kg
Fish Toxicity	2.1658	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0441	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Triazines
Subclass	1,3,5-triazines
Intermediate Tree Nodes	Not available
Direct Parent	1,3,5-triazines
Alternative Parents	Organopnictogen compounds Azacyclic compounds Sulfenyl compounds Hydrocarbon derivatives Organooxygen compounds Dithiophosphate O-esters Heteroaromatic compounds Dithiophosphate S-esters Organonitrogen compounds Organothiophosphorus compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Dithiophosphate s-ester - 1,3,5-triazine - Dithiophosphate o-ester - Heteroaromatic compound - Organic dithiophosphate - Azacycle - Sulfenyl compound - Organothiophosphorus compound - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organosulfur compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1,3,5-triazines. These are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.