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[ CAS No. 117872-75-0 ] {[proInfo.proName]}

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Chemical Structure| 117872-75-0
Chemical Structure| 117872-75-0
Structure of 117872-75-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 117872-75-0 ]

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Product Details of [ 117872-75-0 ]

CAS No. :117872-75-0 MDL No. :MFCD00077073
Formula : C26H25NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :UCDMMWCWPVCHLL-OSPHWJPCSA-N
M.W : 431.48 Pubchem ID :16213170
Synonyms :

Calculated chemistry of [ 117872-75-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.23
Num. rotatable bonds : 10
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 120.36
TPSA : 84.86 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.88
Log Po/w (XLOGP3) : 4.47
Log Po/w (WLOGP) : 4.43
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 4.22
Consensus Log Po/w : 3.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.09
Solubility : 0.00353 mg/ml ; 0.00000817 mol/l
Class : Moderately soluble
Log S (Ali) : -5.97
Solubility : 0.00046 mg/ml ; 0.00000107 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.51
Solubility : 0.0000132 mg/ml ; 0.0000000305 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.55

Safety of [ 117872-75-0 ]

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 [ 117872-75-0 ]

* 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 [ 117872-75-0 ]

[ 117872-75-0 ] Synthesis Path-Downstream   1~18

  • 1
  • [ 811434-05-6 ]
  • [ 35661-60-0 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • Fmoc-D-Phe-OH [ No CAS ]
  • C81H92Cl3N11O17 [ No CAS ]
  • 2
  • [ 811434-05-6 ]
  • [ 35661-60-0 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • Fmoc-D-Phe-OH [ No CAS ]
  • C93H105Cl4N13O20 [ No CAS ]
  • 3
  • [ 811434-05-6 ]
  • [ 35661-60-0 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • Fmoc-D-Phe-OH [ No CAS ]
  • C104H118Cl4N14O22 [ No CAS ]
  • 4
  • [ 811434-05-6 ]
  • [ 35661-60-0 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • Fmoc-D-Phe-OH [ No CAS ]
  • Fmoc-L-α,γ-diaminobutyryl(2-ClZ)-Thr(Bzl)-L-α,γ-diaminobutyryl(2-ClZ)-L-α,γ-diaminobutyryl-L-α,γ-diaminobutyryl(2-ClZ)-d-Phe-Leu-L-α,γ-diaminobutyryl(2-ClZ)-L-α,γ-diaminobutyryl(2-ClZ)-Thr(Bzl)-OH [ No CAS ]
  • 5
  • [ 811434-05-6 ]
  • Fmoc-Ala-O-Wang resin [ No CAS ]
  • [ 124-07-2 ]
  • [ 35661-60-0 ]
  • [ 86123-10-6 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • C101H127Cl5N16O23 [ No CAS ]
  • 6
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • [ 1220955-83-8 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 35661-60-0 ]
  • [ 86123-10-6 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • C103H132Cl4N16O23 [ No CAS ]
  • 7
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 29022-11-5 ]
  • [ 35661-60-0 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • C102H129Cl5N16O24 [ No CAS ]
  • 8
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 29022-11-5 ]
  • [ 86123-10-6 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • C105H127Cl5N16O24 [ No CAS ]
  • 9
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 29022-11-5 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • C98H121Cl5N16O24 [ No CAS ]
  • 10
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 86123-10-6 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • C100H127Cl4N15O22 [ No CAS ]
  • 11
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 86123-10-6 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • C100H127Cl4N15O22 [ No CAS ]
  • 12
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 86123-10-6 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • [ 1173923-75-5 ]
  • 13
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 35661-60-0 ]
  • [ 35661-39-3 ]
  • [ 86123-10-6 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • C100H127Cl4N15O22 [ No CAS ]
  • 14
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 35661-60-0 ]
  • [ 35661-40-6 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • C109H135Cl5N16O24 [ No CAS ]
  • 15
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 35661-60-0 ]
  • [ 35661-38-2 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • C103H131Cl5N16O24 [ No CAS ]
  • 16
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 35661-60-0 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • 1-tert-butoxycarbonyl-N-[(9-fluorenyl)methoxycarbonyl]-D-tryptophan [ No CAS ]
  • C111H136Cl5N17O24 [ No CAS ]
  • 17
  • [ 811434-05-6 ]
  • [ 124-07-2 ]
  • Fmoc-Thr(Bzl)-O-HMP-resin [ No CAS ]
  • [ 35661-39-3 ]
  • [ 35661-38-2 ]
  • [ 125238-99-5 ]
  • [ 117872-75-0 ]
  • C100H125Cl5N16O24 [ No CAS ]
  • 18
  • [ 29022-11-5 ]
  • [ 68858-20-8 ]
  • [ 35661-60-0 ]
  • [ 152338-45-9 ]
  • [ 185031-78-1 ]
  • [ 122889-11-6 ]
  • [ 71989-31-6 ]
  • [ 71989-23-6 ]
  • [ 117872-75-0 ]
  • [ 136050-67-4 ]
  • GTCNTPGCTCSWPVCQIPGLGPLCGETCVG cyclic (3->15),(8->24),(10->28)-tris(disulfide) [ No CAS ]
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