HYDROXYETHYL STARCH

General Information

MaintermHYDROXYETHYL STARCH
CAS Reg.No.(or other ID)9005-27-0
Regnum 175.105
178.3520

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID16213095
IUPAC Name(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;2-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2-hydroxyethoxy)oxan-2-yl]methoxy]ethanol
InChIInChI=1S/C16H32O11.C6H12O6/c17-1-6-22-11-12-13(23-7-2-18)14(24-8-3-19)15(25-9-4-20)16(27-12)26-10-5-21;7-1-2-3(8)4(9)5(10)6(11)12-2/h12-21H,1-11H2;2-11H,1H2/t12-,13-,14+,15-,16+;2-,3-,4+,5-,6+/m11/s1
InChI KeyDNZMDASEFMLYBU-RNBXVSKKSA-N
Canonical SMILESC(COCC1C(C(C(C(O1)OCCO)OCCO)OCCO)OCCO)O.C(C1C(C(C(C(O1)O)O)O)O)O
Molecular FormulaC22H44O17

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight580.577
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count17
Complexity497.0
CACTVS Substructure Key Fingerprint A A A D c f B 4 P g 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 k S 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 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 R E A I A A A A i Q A A F A A A H A 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 Area267.0
Monoisotopic Mass580.258
Exact Mass580.258
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count39
Defined Atom Stereocenter Count10
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+0.6225
Human Intestinal AbsorptionHIA-0.7791
Caco-2 PermeabilityCaco2-0.8162
P-glycoprotein SubstrateSubstrate0.6630
P-glycoprotein InhibitorNon-inhibitor0.6184
Non-inhibitor0.7281
Renal Organic Cation TransporterNon-inhibitor0.7766
Distribution
Subcellular localizationMitochondria0.7856
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8528
CYP450 2D6 SubstrateNon-substrate0.8723
CYP450 3A4 SubstrateNon-substrate0.6098
CYP450 1A2 InhibitorNon-inhibitor0.9352
CYP450 2C9 InhibitorNon-inhibitor0.9185
CYP450 2D6 InhibitorNon-inhibitor0.9262
CYP450 2C19 InhibitorNon-inhibitor0.9048
CYP450 3A4 InhibitorNon-inhibitor0.9548
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9832
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7649
Non-inhibitor0.5454
AMES ToxicityNon AMES toxic0.9321
CarcinogensNon-carcinogens0.9690
Fish ToxicityLow FHMT0.7211
Tetrahymena Pyriformis ToxicityHigh TPT0.7508
Honey Bee ToxicityHigh HBT0.6318
BiodegradationNot ready biodegradable0.6481
Acute Oral ToxicityIV0.4996
Carcinogenicity (Three-class)Non-required0.7008

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-0.7571LogS
Caco-2 Permeability-0.4658LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.5740LD50, mol/kg
Fish Toxicity2.8928pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.0498pIGC50, 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 FrameworkNot available
SubstituentsO-glycosyl compound - Oxane - Monosaccharide - Secondary alcohol - Hemiacetal - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Dialkyl ether - Acetal - Hydrocarbon derivative - Primary alcohol - 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