2,2-BIS(4-(3,4-DICARBOXYPHENOXY)PHENYL)PROPANE DIANHYDRIDE-P-PHENYLENEDIAMINE COPOLYMER

General Information

Mainterm2,2-BIS(4-(3,4-DICARBOXYPHENOXY)PHENYL)PROPANE DIANHYDRIDE-P-PHENYLENEDIAMINE COPOLYMER
CAS Reg.No.(or other ID)61128-46-9
Regnum 177.1595

From www.fda.gov

Computed Descriptors

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2D Structure
CID173783
IUPAC Namebenzene-1,3-diamine;5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
InChIInChI=1S/C31H20O8.C6H8N2/c1-31(2,17-3-7-19(8-4-17)36-21-11-13-23-25(15-21)29(34)38-27(23)32)18-5-9-20(10-6-18)37-22-12-14-24-26(16-22)30(35)39-28(24)33;7-5-2-1-3-6(8)4-5/h3-16H,1-2H3;1-4H,7-8H2
InChI KeyVYLFLJXGGIUQKT-UHFFFAOYSA-N
Canonical SMILESCC(C)(C1=CC=C(C=C1)OC2=CC3=C(C=C2)C(=O)OC3=O)C4=CC=C(C=C4)OC5=CC6=C(C=C5)C(=O)OC6=O.C1=CC(=CC(=C1)N)N
Molecular FormulaC37H28N2O8
Wikipediapolyetherimide

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight628.637
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Complexity962.0
CACTVS Substructure Key Fingerprint A A A D c e B / P A A A A A A A A A A A A A A A A A A A A S J A A A A w Y M G D A A A A A E g B V A A A H g A Q A A A A D g y B m A A y z o B A B A C I A i T S S A C C C A A k I g A I i A E G b M g M J j K E 9 d u C O S D k 0 B E I 6 Y f b 7 P z P o A A B A A Q Q A A B A A A I A C C A A A A A A A A A A A A = =
Topological Polar Surface Area157.0
Monoisotopic Mass628.185
Exact Mass628.185
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count47
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count2

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.6196
Human Intestinal AbsorptionHIA+0.9375
Caco-2 PermeabilityCaco2-0.7400
P-glycoprotein SubstrateSubstrate0.5323
P-glycoprotein InhibitorNon-inhibitor0.6914
Non-inhibitor0.7501
Renal Organic Cation TransporterNon-inhibitor0.9150
Distribution
Subcellular localizationMitochondria0.4234
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8023
CYP450 2D6 SubstrateNon-substrate0.8526
CYP450 3A4 SubstrateNon-substrate0.5329
CYP450 1A2 InhibitorInhibitor0.5557
CYP450 2C9 InhibitorInhibitor0.6130
CYP450 2D6 InhibitorNon-inhibitor0.8500
CYP450 2C19 InhibitorNon-inhibitor0.5627
CYP450 3A4 InhibitorNon-inhibitor0.7037
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7040
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9960
Non-inhibitor0.8818
AMES ToxicityNon AMES toxic0.5154
CarcinogensNon-carcinogens0.8181
Fish ToxicityHigh FHMT0.9731
Tetrahymena Pyriformis ToxicityHigh TPT0.9394
Honey Bee ToxicityLow HBT0.5245
BiodegradationNot ready biodegradable0.9939
Acute Oral ToxicityIII0.5665
Carcinogenicity (Three-class)Danger0.4820

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-4.3943LogS
Caco-2 Permeability0.2749LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.4196LD50, mol/kg
Fish Toxicity0.2336pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7394pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassTetracarboxylic acids and derivatives
Intermediate Tree NodesNot available
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Molecular FrameworkNot available
SubstituentsTetracarboxylic acid or derivatives - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

From ClassyFire