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[ CAS No. 459789-99-2 ] {[proInfo.proName]}

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Chemical Structure| 459789-99-2
Chemical Structure| 459789-99-2
Structure of 459789-99-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 459789-99-2 ]

CAS No. :459789-99-2 MDL No. :MFCD16621104
Formula : C26H44O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXERDUOLZKYMJM-ZWECCWDJSA-N
M.W : 420.63 Pubchem ID :447715
Synonyms :
INT-747;6-ECDCA;Ocaliva.;6-Ethylchenodeoxycholic acid

Calculated chemistry of [ 459789-99-2 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.96
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 122.22
TPSA : 77.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.58
Log Po/w (XLOGP3) : 3.87
Log Po/w (WLOGP) : 5.11
Log Po/w (MLOGP) : 4.29
Log Po/w (SILICOS-IT) : 3.94
Consensus Log Po/w : 4.16

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.56
Solubility : 0.0117 mg/ml ; 0.0000278 mol/l
Class : Moderately soluble
Log S (Ali) : -5.2
Solubility : 0.00265 mg/ml ; 0.00000631 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.67
Solubility : 0.0906 mg/ml ; 0.000215 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.23

Safety of [ 459789-99-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 459789-99-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 459789-99-2 ]

[ 459789-99-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 633-65-8 ]
  • obeticholic acid [ No CAS ]
  • C26H43O4(1-)*C20H18NO4(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
89% With sodium hydroxide In ethanol at 60 - 70℃; 9 Example 9 3.7 g of berberine hydrochloride was added to a 500 ml three-necked flask, 150 ml of ethanol was added,With 3mol / l of sodium hydroxide to adjust the pH to 7-8, heated to 60-70 ° C, stirring dissolved, and thenAdd 4.4 g of oberobic acid, keep the temperature stirring 1-5h, cooling to room temperature, crystallization, too.Filtration, drying, that was Obecaic acid Berberine coupling 6.7g, yield 89%
  • 2
  • [ 118554-00-0 ]
  • [ 459789-99-2 ]
  • [ 2089120-55-6 ]
YieldReaction ConditionsOperation in experiment
74.1% With dmap; dicyclohexyl-carbodiimide In dichloromethane at 20℃; 6 Example 6: Synthesis of compound 4-1 N-tert-butoxycarbonyl-N '- (2-chlorobenzyloxycarbonyl) -L-ornithine (44 mmol, 15.0 g), N, N'-dicyclohexylcarbodiimide (4.4 Mmol, 0.91 g),4-dimethylaminopyridine (2.2 mmol, 0.3 g) was dissolved with anhydrous dichloromethane (30 ml).Followed by the addition of 6-ethyl deoxycholic acid (26 mmol, 10.93 g) and stirred overnight at room temperature.Filtering to remove the solid insoluble matter, the filtrate evaporated solvent; add ether to the residue,The insoluble impurities in the solution were removed by filtration. The filtrate was concentrated, the ether was used as the developing agent,Collect product fractions. And concentrated under reduced pressure to give the product 8.1 g; Compound 4 Yield 74.1%
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