Home Cart 0 Sign in  

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

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 117872-75-0
Chemical Structure| 117872-75-0
Structure of 117872-75-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 117872-75-0 ]

Related Doc. of [ 117872-75-0 ]

Alternatived Products of [ 117872-75-0 ]

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 :
Fmoc-Thr(Bzl)-OH

Calculated chemistry of [ 117872-75-0 ]

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 Ų

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.

  • Upstream synthesis route of [ 117872-75-0 ]
  • Downstream synthetic route of [ 117872-75-0 ]

[ 117872-75-0 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 81927-55-1 ]
  • [ 117872-75-0 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 5, p. 621 - 624
  • 2
  • [ 4378-10-3 ]
  • [ 82911-69-1 ]
  • [ 117872-75-0 ]
Reference: [1] Journal of the Chemical Society - Perkin Transactions 1, 1997, # 5, p. 621 - 624
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 117872-75-0 ]

Amino Acid Derivatives

Chemical Structure| 73724-48-8

[ 73724-48-8 ]

(2S,3R)-Benzyl 2-(((9H-fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxybutanoate

Similarity: 0.97

Chemical Structure| 131545-63-6

[ 131545-63-6 ]

(2R,3S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(benzyloxy)butanoic acid

Similarity: 0.97

Chemical Structure| 201481-37-0

[ 201481-37-0 ]

Fmoc-Allo-Thr(tBu)-OH

Similarity: 0.95

Chemical Structure| 138797-71-4

[ 138797-71-4 ]

(2R,3S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(tert-butoxy)butanoic acid

Similarity: 0.95

Chemical Structure| 71989-35-0

[ 71989-35-0 ]

Fmoc-Thr(tBu)-OH

Similarity: 0.95