2,2'-DIBENZOYLAMINODIPHENYL DISULFIDE

Mainterm	2,2'-DIBENZOYLAMINODIPHENYL DISULFIDE
CAS Reg.No.(or other ID)	135-57-9
Regnum	177.2600

From www.fda.gov

2D Structure
CID	67271
IUPAC Name	N-[2-[(2-benzamidophenyl)disulfanyl]phenyl]benzamide
InChI	InChI=1S/C26H20N2O2S2/c29-25(19-11-3-1-4-12-19)27-21-15-7-9-17-23(21)31-32-24-18-10-8-16-22(24)28-26(30)20-13-5-2-6-14-20/h1-18H,(H,27,29)(H,28,30)
InChI Key	ZHMIOPLMFZVSHY-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2SSC3=CC=CC=C3NC(=O)C4=CC=CC=C4
Molecular Formula	C26H20N2O2S2
Wikipedia	2,2'-dibenzoylaminodiphenyl disulfide

From Pubchem

Property Name	Property Value
Molecular Weight	456.578
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Complexity	553.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 M A B g A A A A A A A A A A A A A A A A A A A A A A A w Y M G A A A A A A A A B V A A A H g Q Q A A A A D A i B 2 A A w w Y L A A A C I A i V S U A C G A A A l A g A I i B 0 A Z M g I I D L A l Z G E I Q h g l A D I y Y c Y i A C O A A A A A A A A A Q A A A A A A A A A C A A A A A A A A A A = =
Topological Polar Surface Area	109.0
Monoisotopic Mass	456.097
Exact Mass	456.097
XLogP3	None
XLogP3-AA	5.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	32
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+	0.9943
Human Intestinal Absorption	HIA+	0.9353
Caco-2 Permeability	Caco2+	0.6239
P-glycoprotein Substrate	Non-substrate	0.8408
P-glycoprotein Inhibitor	Non-inhibitor	0.7479
P-glycoprotein Inhibitor	Non-inhibitor	0.9304
Renal Organic Cation Transporter	Non-inhibitor	0.8948
Distribution
Subcellular localization	Mitochondria	0.7276
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7668
CYP450 2D6 Substrate	Non-substrate	0.8003
CYP450 3A4 Substrate	Non-substrate	0.6979
CYP450 1A2 Inhibitor	Non-inhibitor	0.5818
CYP450 2C9 Inhibitor	Inhibitor	0.8905
CYP450 2D6 Inhibitor	Non-inhibitor	0.8496
CYP450 2C19 Inhibitor	Inhibitor	0.7272
CYP450 3A4 Inhibitor	Inhibitor	0.5546
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8668
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9936
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8779
AMES Toxicity	AMES toxic	0.5841
Carcinogens	Non-carcinogens	0.6478
Fish Toxicity	High FHMT	0.8931
Tetrahymena Pyriformis Toxicity	High TPT	0.7337
Honey Bee Toxicity	Low HBT	0.8143
Biodegradation	Not ready biodegradable	0.9059
Acute Oral Toxicity	III	0.7940
Carcinogenicity (Three-class)	Non-required	0.4677

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9803	LogS
Caco-2 Permeability	1.8511	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0262	LD50, mol/kg
Fish Toxicity	1.2523	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6849	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Anilides
Intermediate Tree Nodes	Aromatic anilides
Direct Parent	Benzanilides
Alternative Parents	Benzamides Organopnictogen compounds Sulfenyl compounds Hydrocarbon derivatives Organic oxides Organooxygen compounds Organic disulfides Benzoyl derivatives Organonitrogen compounds Secondary carboxylic acid amides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzanilide - Benzamide - Benzoic acid or derivatives - Benzoyl - Carboxamide group - Secondary carboxylic acid amide - Organic disulfide - Carboxylic acid derivative - Sulfenyl compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.