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[ CAS No. 162558-25-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 162558-25-0
Chemical Structure| 162558-25-0
Structure of 162558-25-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 162558-25-0 ]

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Product Details of [ 162558-25-0 ]

CAS No. :162558-25-0 MDL No. :MFCD00235896
Formula : C23H26N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :PKAUMAVONPSDRW-IBGZPJMESA-N
M.W : 426.46 Pubchem ID :2756103
Synonyms :

Calculated chemistry of [ 162558-25-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 113.72
TPSA : 113.96 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 3.5
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 2.56
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.18
Solubility : 0.0282 mg/ml ; 0.000066 mol/l
Class : Moderately soluble
Log S (Ali) : -5.46
Solubility : 0.00147 mg/ml ; 0.00000345 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.000711 mg/ml ; 0.00000167 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.32

Safety of [ 162558-25-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 162558-25-0 ]

* 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 [ 162558-25-0 ]

[ 162558-25-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 29022-11-5 ]
  • [ 35661-40-6 ]
  • [ 108-24-7 ]
  • [ 162558-25-0 ]
  • [ 198561-07-8 ]
  • Ac-(L)-Dapa-Asp-Phe-Gly-OH [ No CAS ]
  • 2
  • [ 16947-84-5 ]
  • [ 162558-25-0 ]
  • 3
  • C56H52ClN2O9Pol [ No CAS ]
  • C31H25Cl2NO5 [ No CAS ]
  • [ 1161-13-3 ]
  • [ 35661-39-3 ]
  • [ 122889-11-6 ]
  • [ 71989-31-6 ]
  • [ 71989-14-5 ]
  • [ 71989-28-1 ]
  • [ 139090-50-9 ]
  • [ 162558-25-0 ]
  • [ 188970-92-5 ]
  • [ 1240360-63-7 ]
  • 4
  • (2S)-4-[[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino]-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]butanoic acid [ No CAS ]
  • [ 35661-60-0 ]
  • [ 71989-35-0 ]
  • [ 86123-10-6 ]
  • [ 125238-99-5 ]
  • [ 162558-25-0 ]
  • C89H150N16O25 [ No CAS ]
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Technical Information

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