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[ CAS No. 118476-89-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 118476-89-4
Chemical Structure| 118476-89-4
Structure of 118476-89-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118476-89-4 ]

CAS No. :118476-89-4 MDL No. :MFCD00077065
Formula : C25H30N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :JOOIZTMAHNLNHE-OAQYLSRUSA-N
M.W : 454.52 Pubchem ID :13996154
Synonyms :

Calculated chemistry of [ 118476-89-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.4
Num. rotatable bonds : 13
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 123.33
TPSA : 113.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.46
Log Po/w (XLOGP3) : 4.1
Log Po/w (WLOGP) : 4.28
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.39
Consensus Log Po/w : 3.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.65
Solubility : 0.0101 mg/ml ; 0.0000223 mol/l
Class : Moderately soluble
Log S (Ali) : -6.2
Solubility : 0.000287 mg/ml ; 0.000000633 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.56
Solubility : 0.000125 mg/ml ; 0.000000275 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.14

Safety of [ 118476-89-4 ]

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 [ 118476-89-4 ]

* 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 [ 118476-89-4 ]

[ 118476-89-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 90-34-6 ]
  • (R)-N5-(tert.-butoxy-carbonyl)-N2-(9-fluorenylmethoxycarbonyl)-ornithine [ No CAS ]
  • [ 1267638-31-2 ]
YieldReaction ConditionsOperation in experiment
90% With diisopropyl-carbodiimide; In dichloromethane; at 0 - 20℃; for 4h; General procedure: To an ice cooled stirred solution of 8-aminoquinoline (1 or 3, 0.58 mmol) and orthogonally protected amino acid (0.64 mmol) in anhydrous CH2Cl2 (5 mL), DIC (0.64 mmol) was added. The reaction mixture was allowed to attain room temperature and stirring continued for another 4 h. The solvent was removed under reduced pressure yielding the crude product, which was purified by column chromatography on silica gel (100-200 mesh) using 0.8-1.2% CH3OH in CH2Cl2 to afford 5-14 as oil.
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