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

Mainterm	3-[4-(octadecylthiophenyl]-6-([1,1'-biphenyl]-4-yl-2,5 dihydropyrrolo[3,4-c]pyrrole-1,4-dione
CAS Reg.No.(or other ID)	960522-89-8
Regnum

From www.fda.gov

2D Structure
CID	72941964
IUPAC Name	4-(4-octadecylsulfanylphenyl)-1-(4-phenylphenyl)-2,5-dihydropyrrolo[3,4-c]pyrrole-3,6-dione
InChI	InChI=1S/C42H52N2O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-47-36-29-27-35(28-30-36)40-38-37(41(45)44-40)39(43-42(38)46)34-25-23-33(24-26-34)32-21-18-17-19-22-32/h17-19,21-30H,2-16,20,31H2,1H3,(H,43,46)(H,44,45)
InChI Key	NYJLYPLYQOSAOY-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCSC1=CC=C(C=C1)C2=C3C(=C(NC3=O)C4=CC=C(C=C4)C5=CC=CC=C5)C(=O)N2
Molecular Formula	C42H52N2O2S
Wikipedia	3-(1,1'-biphenyl)-4-yl-2,5-dihydro-6-(4-(octadecylthio)phenyl)-pyrrolo(3,4-c)pyrrole-1,4-dione

From Pubchem

Property Name	Property Value
Molecular Weight	648.95
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	21
Complexity	1030.0
CACTVS Substructure Key Fingerprint	A A A D c f B / M A B A 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 M A A A A A Q A A A B U 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 M A O 0 A A A A A A A A A C g A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	83.5
Monoisotopic Mass	648.375
Exact Mass	648.375
XLogP3	None
XLogP3-AA	12.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	47
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+	0.9541
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.5884
P-glycoprotein Substrate	Non-substrate	0.5384
P-glycoprotein Inhibitor	Non-inhibitor	0.8244
P-glycoprotein Inhibitor	Inhibitor	0.7670
Renal Organic Cation Transporter	Non-inhibitor	0.7706
Distribution
Subcellular localization	Mitochondria	0.7313
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6721
CYP450 2D6 Substrate	Non-substrate	0.7864
CYP450 3A4 Substrate	Non-substrate	0.5509
CYP450 1A2 Inhibitor	Inhibitor	0.7303
CYP450 2C9 Inhibitor	Inhibitor	0.6862
CYP450 2D6 Inhibitor	Non-inhibitor	0.8354
CYP450 2C19 Inhibitor	Inhibitor	0.5297
CYP450 3A4 Inhibitor	Inhibitor	0.5786
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7284
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9931
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.6060
AMES Toxicity	Non AMES toxic	0.6829
Carcinogens	Non-carcinogens	0.8981
Fish Toxicity	High FHMT	0.9982
Tetrahymena Pyriformis Toxicity	High TPT	0.9791
Honey Bee Toxicity	Low HBT	0.6895
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.6438
Carcinogenicity (Three-class)	Non-required	0.5770

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.7223	LogS
Caco-2 Permeability	1.1051	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3198	LD50, mol/kg
Fish Toxicity	1.0921	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8482	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Biphenyls and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Biphenyls and derivatives
Alternative Parents	Secondary carboxylic acid amides Pyrroles Sulfenyl compounds Thiophenol ethers Alkylarylthioethers Hydrocarbon derivatives Lactams Organic oxides Phenylpyrrolines Organonitrogen compounds Vinylogous amides Carbonyl compounds Azacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Biphenyl - 2-phenylpyrroline - Aryl thioether - Thiophenol ether - Alkylarylthioether - Pyrrole - Pyrroline - Vinylogous amide - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.