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[ CAS No. 58438-04-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 58438-04-3
Chemical Structure| 58438-04-3
Structure of 58438-04-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58438-04-3 ]

CAS No. :58438-04-3 MDL No. :MFCD00079671
Formula : C18H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 315.36 Pubchem ID :-
Synonyms :
Boc-2-Nal-OH

Calculated chemistry of [ 58438-04-3 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.33
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 88.85
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 3.76
Log Po/w (WLOGP) : 3.36
Log Po/w (MLOGP) : 2.75
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 3.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.02
Solubility : 0.0299 mg/ml ; 0.0000947 mol/l
Class : Moderately soluble
Log S (Ali) : -5.04
Solubility : 0.00287 mg/ml ; 0.0000091 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.83
Solubility : 0.00463 mg/ml ; 0.0000147 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.91

Safety of [ 58438-04-3 ]

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 [ 58438-04-3 ]

* 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 [ 58438-04-3 ]
  • Downstream synthetic route of [ 58438-04-3 ]

[ 58438-04-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 58438-04-3 ]
  • [ 56583-58-5 ]
Reference: [1] Tetrahedron Asymmetry, 2012, vol. 23, # 13, p. 938 - 944
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