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XC Polymer

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: XC Polymer
IUPAC Name: 6-[6-[6-(acetyloxymethyl)-2-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-phosphanyloxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-(phosphanylmethyl)oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
Molecular Formula: C36H58O29P2
SMILES: CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)OP)O)O)CO)CP)O)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C6C(O5)COC(O6)(C)C(=O)O)O)O)O)O)O)O
Inchi: 1S/C36H58O29P2/c1-8(39)53-5-11-14(40)16(42)28(34(57-11)61-26-15(41)13(7-66)55-10(4-38)25(26)59-31-21(47)18(44)24(65-67)9(3-37)56-31)62-33-22(48)19(45)27(29(63-33)30(49)50)60-32-20(46)17(43)23-12(58-32)6-54-36(2,64-23)35(51)52/h9-29,31-34,37-38,40-48H,3-7,66-67H2,1-2H3,(H,49,50)(H,51,52)
Inchi Key: KCOUXTVJDWNYJS-UHFFFAOYSA-N
Cas No: 11138-66-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 3
Ghose Violations 4
Veber Violations 2
Egan Violations 1
Muegge Violations 6

Cross References

PubChem: 131750926
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 1016.78
Mass (g/mol) 1016.254
Molar Refractivity 210.45
Net Charge
HBD 13
HBA 29
Rt Bonds 17
Rings
TPSA 461.37
Hetero Atoms
Heavy Atoms 67
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 311
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP
iLOGP 2.84
XLOGP3 -9.47
WLOGP -8.66
MLOGP -8.81
ESOL Log S 0.94
ESOL Solubility (mg/ml) 8940
ESOL Solubility (mol/l) 8.79
ESOL Class: esol_class Highly soluble
Ali Log S 0.59
Ali Solubility (mg/ml) 3930
Ali Solubility (mol/l) 3.86
Ali Class Highly soluble
Silicos-IT LogSw 7.76
Silicos-IT Solubility (mg/ml) 58900000000
Silicos-IT Solubility (mol/l) 57900000
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -19.23
Bioavailability Score 0.11
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.262
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.322
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0