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[ CAS No. 658-79-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 658-79-7
Chemical Structure| 658-79-7
Structure of 658-79-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 658-79-7 ]

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Product Details of [ 658-79-7 ]

CAS No. :658-79-7 MDL No. :MFCD00008126
Formula : C11H14N2O4 Boiling Point : -
Linear Structure Formula :H2NCH2CONHCH(CH2C6H4OH)COOH InChI Key :XBGGUPMXALFZOT-VIFPVBQESA-N
M.W : 238.24 Pubchem ID :92829
Synonyms :
Chemical Name :H-Gly-Tyr-OH

Calculated chemistry of [ 658-79-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 60.14
TPSA : 112.65 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.39
Log Po/w (XLOGP3) : -1.87
Log Po/w (WLOGP) : -0.54
Log Po/w (MLOGP) : -0.21
Log Po/w (SILICOS-IT) : -0.06
Consensus Log Po/w : -0.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.0
Solubility : 236.0 mg/ml ; 0.99 mol/l
Class : Very soluble
Log S (Ali) : 0.02
Solubility : 252.0 mg/ml ; 1.06 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.7
Solubility : 4.72 mg/ml ; 0.0198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.02

Safety of [ 658-79-7 ]

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 [ 658-79-7 ]

* 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 [ 658-79-7 ]

[ 658-79-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 4089-07-0 ]
  • [ 658-79-7 ]
  • 2
  • [ 37011-64-6 ]
  • [ 58822-25-6 ]
  • [ 658-79-7 ]
  • [ 17355-22-5 ]
  • [ 58569-55-4 ]
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  • C29H22N2O7 [ No CAS ]
  • C37H37N3O8 [ No CAS ]
  • C45H43N5O10S [ No CAS ]
  • C46H45N5O10 [ No CAS ]
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