Polyacrylic acid homopolymer, or copolymer of acrylic acid and up to 10 percent alkyl (C10-C30 methacrylate, crosslinked

General Information

MaintermPolyacrylic acid homopolymer, or copolymer of acrylic acid and up to 10 percent alkyl (C10-C30 methacrylate, crosslinked
CAS Reg.No.(or other ID)68784-14-5
Regnum

From www.fda.gov

Computed Descriptors

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2D Structure
CID22788161
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(prop-2-enoxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
InChIInChI=1S/C15H26O11/c1-2-3-23-6-15(13(22)10(19)8(5-17)25-15)26-14-12(21)11(20)9(18)7(4-16)24-14/h2,7-14,16-22H,1,3-6H2/t7-,8-,9-,10-,11+,12-,13+,14-,15+/m1/s1
InChI KeyDUMOJBFXLNPOEI-UEZCKYPQSA-N
Canonical SMILESC=CCOCC1(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
Molecular FormulaC15H26O11

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight382.362
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count8
Complexity463.0
CACTVS Substructure Key Fingerprint A A A D c e B w P A A A A A A A A A A A A A A A A A A A A S A A A A A k A A A A A A A A A A A A A A A A G g A A C A A A C B S w g A M A C A A A B g C A A C B C A A A A A A A A A A A I A A A A A A A R F A I A I Q A i Q A A F A A A H I A H A Y A w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area179.0
Monoisotopic Mass382.148
Exact Mass382.148
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count26
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8175
Human Intestinal AbsorptionHIA-0.8012
Caco-2 PermeabilityCaco2-0.8233
P-glycoprotein SubstrateNon-substrate0.5083
P-glycoprotein InhibitorNon-inhibitor0.7178
Non-inhibitor0.9345
Renal Organic Cation TransporterNon-inhibitor0.8041
Distribution
Subcellular localizationMitochondria0.7180
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8797
CYP450 2D6 SubstrateNon-substrate0.8465
CYP450 3A4 SubstrateNon-substrate0.6276
CYP450 1A2 InhibitorNon-inhibitor0.9264
CYP450 2C9 InhibitorNon-inhibitor0.9165
CYP450 2D6 InhibitorNon-inhibitor0.9206
CYP450 2C19 InhibitorNon-inhibitor0.8336
CYP450 3A4 InhibitorNon-inhibitor0.9221
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9247
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9221
Non-inhibitor0.8966
AMES ToxicityNon AMES toxic0.8867
CarcinogensNon-carcinogens0.9553
Fish ToxicityHigh FHMT0.6844
Tetrahymena Pyriformis ToxicityHigh TPT0.6961
Honey Bee ToxicityHigh HBT0.7438
BiodegradationNot ready biodegradable0.8500
Acute Oral ToxicityIII0.4488
Carcinogenicity (Three-class)Non-required0.6978

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.0120LogS
Caco-2 Permeability-0.4854LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.6023LD50, mol/kg
Fish Toxicity1.9743pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.1730pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassCarbohydrates and carbohydrate conjugates
Intermediate Tree NodesGlycosyl compounds
Direct ParentO-glycosyl compounds
Alternative Parents
Molecular FrameworkAliphatic heteromonocyclic compounds
SubstituentsC-glycosyl compound - Disaccharide - O-glycosyl compound - Ketal - Oxane - Oxolane - Secondary alcohol - Acetal - Organoheterocyclic compound - Ether - Oxacycle - Dialkyl ether - Polyol - Primary alcohol - Hydrocarbon derivative - Alcohol - Aliphatic heteromonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

From ClassyFire