5-((2,3-DIHYDRO-6-METHYL-2-OXO-1H-BENZIMIDAZOL-5-YL)AZO)-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE

Mainterm	5-((2,3-DIHYDRO-6-METHYL-2-OXO-1H-BENZIMIDAZOL-5-YL)AZO)-2,4,6(1H,3H,5H)-PYRIMIDINETRIONE
CAS Reg.No.(or other ID)	72102-84-2
Regnum	178.3297

From www.fda.gov

2D Structure
CID	5489765
IUPAC Name	5-[2-(6-methyl-2-oxobenzimidazol-5-yl)hydrazinyl]-1,3-diazinane-2,4,6-trione
InChI	InChI=1S/C12H10N6O4/c1-4-2-6-7(14-11(21)13-6)3-5(4)17-18-8-9(19)15-12(22)16-10(8)20/h2-3,8,17-18H,1H3,(H2,15,16,19,20,22)
InChI Key	LEKRPRXZDBMCCI-UHFFFAOYSA-N
Canonical SMILES	CC1=CC2=NC(=O)N=C2C=C1NNC3C(=O)NC(=O)NC3=O
Molecular Formula	C12H10N6O4

From Pubchem

Property Name	Property Value
Molecular Weight	302.25
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Complexity	725.0
CACTVS Substructure Key Fingerprint	A A A D c c B z u A A A A A A A A A A A A A A A A A A A A Q A A A A A s Q A A A A A A A A E A A A A A A H g A Y A A A A D C j B g A Q D A A L i A A C o A y V y V A C A A A A g A g I Q K I G w A B i I Q A g I Q Q A U A A A I l S I I g 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 = =
Topological Polar Surface Area	141.0
Monoisotopic Mass	302.076
Exact Mass	302.076
XLogP3	None
XLogP3-AA	-1.5
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+	0.7162
Human Intestinal Absorption	HIA+	0.8597
Caco-2 Permeability	Caco2-	0.5930
P-glycoprotein Substrate	Substrate	0.5346
P-glycoprotein Inhibitor	Non-inhibitor	0.7427
P-glycoprotein Inhibitor	Non-inhibitor	0.9847
Renal Organic Cation Transporter	Non-inhibitor	0.8887
Distribution
Subcellular localization	Mitochondria	0.6955
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6510
CYP450 2D6 Substrate	Non-substrate	0.8315
CYP450 3A4 Substrate	Non-substrate	0.5995
CYP450 1A2 Inhibitor	Non-inhibitor	0.5530
CYP450 2C9 Inhibitor	Non-inhibitor	0.8673
CYP450 2D6 Inhibitor	Non-inhibitor	0.8695
CYP450 2C19 Inhibitor	Non-inhibitor	0.7962
CYP450 3A4 Inhibitor	Non-inhibitor	0.8911
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9051
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9051
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8660
AMES Toxicity	Non AMES toxic	0.5815
Carcinogens	Non-carcinogens	0.7691
Fish Toxicity	High FHMT	0.9803
Tetrahymena Pyriformis Toxicity	High TPT	0.9918
Honey Bee Toxicity	Low HBT	0.8603
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.6669
Carcinogenicity (Three-class)	Non-required	0.6242

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4947	LogS
Caco-2 Permeability	0.2818	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3030	LD50, mol/kg
Fish Toxicity	1.7185	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5966	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives
Direct Parent	Alpha amino acids and derivatives
Alternative Parents	Organopnictogen compounds Diazinanes 1,3-dicarbonyl compounds N-acyl ureas Dicarboximides Hydrocarbon derivatives Alkylhydrazines Organic oxides Barbituric acid derivatives Benzimidazoles Azacyclic compounds Phenylhydrazines
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Alpha-amino acid or derivatives - Barbiturate - Benzimidazole - Phenylhydrazine - N-acyl urea - Pyrimidone - Ureide - 1,3-diazinane - Pyrimidine - Benzenoid - 1,3-dicarbonyl compound - Dicarboximide - Carbonic acid derivative - Urea - Organoheterocyclic compound - Azacycle - Alkylhydrazine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrazine derivative - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.