POLY(P-PHENYLENEDIAMINE-CO-TEREPHTHALOLYL CHLORIDE)

Mainterm	POLY(P-PHENYLENEDIAMINE-CO-TEREPHTHALOLYL CHLORIDE)
CAS Reg.No.(or other ID)	26125-61-1
Regnum	177.1632

From www.fda.gov

2D Structure
CID	62804
IUPAC Name	benzene-1,4-diamine;benzene-1,4-dicarbonyl chloride
InChI	InChI=1S/C8H4Cl2O2.C6H8N2/c9-7(11)5-1-2-6(4-3-5)8(10)12;7-5-1-2-6(8)4-3-5/h1-4H;1-4H,7-8H2
InChI Key	KIEIYPCTMJWBOD-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1C(=O)Cl)C(=O)Cl.C1=CC(=CC=C1N)N
Molecular Formula	C14H12Cl2N2O2

From Pubchem

Property Name	Property Value
Molecular Weight	311.162
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	228.0
CACTVS Substructure Key Fingerprint	A A A D c c B z M A A 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 A A A A A A A A A A B Q A A A H g I Q A A A A D A q B m A A w w I B A A A C I A m R a Q A C C A A A k A g A I i A E A Z s g I I D K B l Z G A I Q B g k A A I y Y c Y i A C O Q A C A A A A A A A C A A Q A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	86.2
Monoisotopic Mass	310.028
Exact Mass	310.028
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.9731
Human Intestinal Absorption	HIA+	0.9863
Caco-2 Permeability	Caco2+	0.7206
P-glycoprotein Substrate	Non-substrate	0.8208
P-glycoprotein Inhibitor	Non-inhibitor	0.9122
P-glycoprotein Inhibitor	Non-inhibitor	0.9080
Renal Organic Cation Transporter	Non-inhibitor	0.8718
Distribution
Subcellular localization	Mitochondria	0.3770
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8262
CYP450 2D6 Substrate	Non-substrate	0.8947
CYP450 3A4 Substrate	Non-substrate	0.7451
CYP450 1A2 Inhibitor	Inhibitor	0.5934
CYP450 2C9 Inhibitor	Inhibitor	0.5625
CYP450 2D6 Inhibitor	Non-inhibitor	0.9010
CYP450 2C19 Inhibitor	Inhibitor	0.5883
CYP450 3A4 Inhibitor	Inhibitor	0.6141
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5456
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9811
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8789
AMES Toxicity	AMES toxic	0.9304
Carcinogens	Carcinogens	0.6371
Fish Toxicity	High FHMT	0.8906
Tetrahymena Pyriformis Toxicity	High TPT	0.9987
Honey Bee Toxicity	Low HBT	0.8457
Biodegradation	Not ready biodegradable	0.9828
Acute Oral Toxicity	III	0.5495
Carcinogenicity (Three-class)	Non-required	0.5685

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9331	LogS
Caco-2 Permeability	1.5330	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9973	LD50, mol/kg
Fish Toxicity	0.3563	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2917	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids and derivatives
Alternative Parents	Organopnictogen compounds Acyl chlorides Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Aniline and substituted anilines Primary amines Organochlorides
Molecular Framework	Not available
Substituents	Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Acyl chloride - Acyl halide - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.