Pyrimido(5,4-gpteridine-2,4,6,8-tetramine,4-methylbenzenesulfonate, base-hydrolyzed (Pigment Yellow 382E

Mainterm	Pyrimido(5,4-gpteridine-2,4,6,8-tetramine,4-methylbenzenesulfonate, base-hydrolyzed (Pigment Yellow 382E
CAS Reg.No.(or other ID)	346709-25-9
Regnum

From www.fda.gov

2D Structure
CID	56842751
IUPAC Name	4-methylbenzenesulfonic acid;pyrimido[5,4-g]pteridine-2,4,6,8-tetramine
InChI	InChI=1S/C8H8N10.C7H8O3S/c9-3-1-5(17-7(11)14-3)16-6-2(13-1)4(10)15-8(12)18-6;1-6-2-4-7(5-3-6)11(8,9)10/h(H8,9,10,11,12,14,15,16,17,18);2-5H,1H3,(H,8,9,10)
InChI Key	XUFHMUQSTUOOLB-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)S(=O)(=O)O.C12=C(N=C3C(=N1)C(=NC(=N3)N)N)N=C(N=C2N)N
Molecular Formula	C15H16N10O3S

From Pubchem

Property Name	Property Value
Molecular Weight	416.42
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	1
Complexity	491.0
CACTVS Substructure Key Fingerprint	A A A D c e B z 8 A B 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 W L E A A A A A A A C x / g A A H A Q Q C A A A D A i B X w A z 8 b 5 I E I K g A y Z i Z H D C g G 0 h E K A J m D g g V J i I a G L A W V C U J A g o g A L I i C c A g A A O E A A A A A A A A A A g A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	244.0
Monoisotopic Mass	416.113
Exact Mass	416.113
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7811
Human Intestinal Absorption	HIA+	0.8121
Caco-2 Permeability	Caco2-	0.5127
P-glycoprotein Substrate	Non-substrate	0.6864
P-glycoprotein Inhibitor	Non-inhibitor	0.8929
P-glycoprotein Inhibitor	Non-inhibitor	0.9662
Renal Organic Cation Transporter	Non-inhibitor	0.8916
Distribution
Subcellular localization	Plasma membrane	0.3899
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7948
CYP450 2D6 Substrate	Non-substrate	0.8091
CYP450 3A4 Substrate	Non-substrate	0.7337
CYP450 1A2 Inhibitor	Non-inhibitor	0.7231
CYP450 2C9 Inhibitor	Non-inhibitor	0.8105
CYP450 2D6 Inhibitor	Non-inhibitor	0.9063
CYP450 2C19 Inhibitor	Non-inhibitor	0.8572
CYP450 3A4 Inhibitor	Non-inhibitor	0.9698
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9791
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9391
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7833
AMES Toxicity	Non AMES toxic	0.6503
Carcinogens	Carcinogens	0.5342
Fish Toxicity	Low FHMT	0.9603
Tetrahymena Pyriformis Toxicity	Low TPT	0.5454
Honey Bee Toxicity	Low HBT	0.7406
Biodegradation	Not ready biodegradable	0.9972
Acute Oral Toxicity	III	0.6471
Carcinogenicity (Three-class)	Non-required	0.5620

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2939	LogS
Caco-2 Permeability	0.6168	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1761	LD50, mol/kg
Fish Toxicity	1.9350	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1778	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	p-Methylbenzenesulfonates
Alternative Parents	Pyrazines Imidolactams Aminopyrimidines and derivatives Sulfonyls Hydrocarbon derivatives Organic oxides Tosyl compounds Heteroaromatic compounds Benzenesulfonyl compounds Primary amines Pteridines and derivatives Organosulfonic acids Azacyclic compounds 1-sulfo,2-unsubstituted aromatic compounds
Molecular Framework	Not available
Substituents	P-methylbenzenesulfonate - Pteridine - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aminopyrimidine - Toluene - Pyrazine - Pyrimidine - Imidolactam - Heteroaromatic compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.