Pyrrolo[3,4-c]pyrrole-1,4-dione,3,6-bis[3-(dodecylsulfonyl phenyl]-2,5-dihydro-

Mainterm	Pyrrolo[3,4-c]pyrrole-1,4-dione,3,6-bis[3-(dodecylsulfonyl phenyl]-2,5-dihydro-
CAS Reg.No.(or other ID)	884862-07-1
Regnum

From www.fda.gov

2D Structure
CID	71587845
IUPAC Name	1,4-bis(3-dodecylsulfonylphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
InChI	InChI=1S/C42H60N2O6S2/c1-3-5-7-9-11-13-15-17-19-21-29-51(47,48)35-27-23-25-33(31-35)39-37-38(42(46)43-39)40(44-41(37)45)34-26-24-28-36(32-34)52(49,50)30-22-20-18-16-14-12-10-8-6-4-2/h23-28,31-32H,3-22,29-30H2,1-2H3,(H,43,46)(H,44,45)
InChI Key	MWSOKXYCUANAAM-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCS(=O)(=O)C1=CC=CC(=C1)C2=C3C(=C(NC3=O)C4=CC(=CC=C4)S(=O)(=O)CCCCCCCCCCCC)C(=O)N2
Molecular Formula	C42H60N2O6S2
Wikipedia	3,6-bis-(3-(dodecylsulfonyl)phenyl)-2,5-dihydropyrrolo(3,4-c)pyrrole-1,4-dione

From Pubchem

Property Name	Property Value
Molecular Weight	753.07
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	26
Complexity	1310.0
CACTVS Substructure Key Fingerprint	A A A D c f B / O A B g A A A A A A A A A A A A A A A A A Q I A A A A w Y A A A A A A Q A A A B Q A A A H g Q Q A A A A D A i F 2 A C y A Y L A A A q I A i V S U H D C A A A g C B A I i B k A B M g I I D K g k R G E I A h g h A C o i U c V g I A O A A A A g A A A A A A A A A E A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	143.0
Monoisotopic Mass	752.389
Exact Mass	752.389
XLogP3	None
XLogP3-AA	11.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	52
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+	0.8039
Human Intestinal Absorption	HIA+	0.9907
Caco-2 Permeability	Caco2-	0.6255
P-glycoprotein Substrate	Non-substrate	0.5129
P-glycoprotein Inhibitor	Non-inhibitor	0.8805
P-glycoprotein Inhibitor	Non-inhibitor	0.7825
Renal Organic Cation Transporter	Non-inhibitor	0.8282
Distribution
Subcellular localization	Mitochondria	0.5100
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6426
CYP450 2D6 Substrate	Non-substrate	0.7992
CYP450 3A4 Substrate	Substrate	0.5535
CYP450 1A2 Inhibitor	Non-inhibitor	0.7147
CYP450 2C9 Inhibitor	Non-inhibitor	0.5271
CYP450 2D6 Inhibitor	Non-inhibitor	0.8805
CYP450 2C19 Inhibitor	Non-inhibitor	0.5507
CYP450 3A4 Inhibitor	Non-inhibitor	0.6227
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6126
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9953
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5000
AMES Toxicity	Non AMES toxic	0.6171
Carcinogens	Non-carcinogens	0.6325
Fish Toxicity	High FHMT	0.9952
Tetrahymena Pyriformis Toxicity	High TPT	0.8918
Honey Bee Toxicity	Low HBT	0.6361
Biodegradation	Not ready biodegradable	0.9946
Acute Oral Toxicity	III	0.5883
Carcinogenicity (Three-class)	Non-required	0.6197

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8470	LogS
Caco-2 Permeability	0.5890	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5589	LD50, mol/kg
Fish Toxicity	1.4968	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5734	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyrrolines
Subclass	Phenylpyrrolines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpyrrolines
Alternative Parents	Secondary carboxylic acid amides Pyrroles Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Benzenesulfonyl compounds Vinylogous amides Sulfones Carbonyl compounds Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	2-phenylpyrroline - Benzenesulfonyl group - Monocyclic benzene moiety - Benzenoid - Pyrrole - Sulfone - Sulfonyl - Vinylogous amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.