3,6-bis-[4-(octadecylthiophenyl]-2,5 dihydropyrrolo[3,4-c]pyrrole-1,4-dione

Mainterm	3,6-bis-[4-(octadecylthiophenyl]-2,5 dihydropyrrolo[3,4-c]pyrrole-1,4-dione
CAS Reg.No.(or other ID)	247089-62-9
Regnum

From www.fda.gov

2D Structure
CID	71436367
IUPAC Name	1,4-bis(4-octadecylsulfanylphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
InChI	InChI=1S/C54H84N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-59-47-39-35-45(36-40-47)51-49-50(54(58)55-51)52(56-53(49)57)46-37-41-48(42-38-46)60-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42H,3-34,43-44H2,1-2H3,(H,55,58)(H,56,57)
InChI Key	FOTPMSCWVSZTND-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCSC1=CC=C(C=C1)C2=C3C(=C(NC3=O)C4=CC=C(C=C4)SCCCCCCCCCCCCCCCCCC)C(=O)N2
Molecular Formula	C54H84N2O2S2
Wikipedia	2,5-dihydro-3,6-bis(4-(octadecylthio)phenyl)pyrrolo(3,4-c)pyrrole-1,4-dione

From Pubchem

Property Name	Property Value
Molecular Weight	857.398
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	38
Complexity	1110.0
CACTVS Substructure Key Fingerprint	A A A D c f B / M 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 i I A i V S U A C 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 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	109.0
Monoisotopic Mass	856.597
Exact Mass	856.597
XLogP3	None
XLogP3-AA	20.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	60
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+	0.9456
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.6001
P-glycoprotein Substrate	Substrate	0.5105
P-glycoprotein Inhibitor	Non-inhibitor	0.8216
P-glycoprotein Inhibitor	Inhibitor	0.7795
Renal Organic Cation Transporter	Non-inhibitor	0.7614
Distribution
Subcellular localization	Mitochondria	0.7146
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7299
CYP450 2D6 Substrate	Non-substrate	0.7843
CYP450 3A4 Substrate	Non-substrate	0.5244
CYP450 1A2 Inhibitor	Inhibitor	0.6946
CYP450 2C9 Inhibitor	Inhibitor	0.6690
CYP450 2D6 Inhibitor	Non-inhibitor	0.8226
CYP450 2C19 Inhibitor	Inhibitor	0.5926
CYP450 3A4 Inhibitor	Inhibitor	0.5248
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7107
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9929
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.6802
AMES Toxicity	Non AMES toxic	0.6619
Carcinogens	Non-carcinogens	0.8764
Fish Toxicity	High FHMT	0.9983
Tetrahymena Pyriformis Toxicity	High TPT	0.9756
Honey Bee Toxicity	Low HBT	0.6622
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.6306
Carcinogenicity (Three-class)	Non-required	0.5690

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5409	LogS
Caco-2 Permeability	1.0422	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4154	LD50, mol/kg
Fish Toxicity	1.1055	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8311	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 Sulfenyl compounds Benzene and substituted derivatives Thiophenol ethers Alkylarylthioethers Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Vinylogous amides Carbonyl compounds Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	2-phenylpyrroline - Aryl thioether - Thiophenol ether - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Pyrrole - Vinylogous amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - 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.