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[ CAS No. 116821-47-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 116821-47-7
Chemical Structure| 116821-47-7
Structure of 116821-47-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 116821-47-7 ]

CAS No. :116821-47-7 MDL No. :MFCD00144889
Formula : C19H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ACUIFAAXWDLLTR-UHFFFAOYSA-N
M.W : 325.36 Pubchem ID :2756086
Synonyms :
Fmoc-GABA-OH

Calculated chemistry of [ 116821-47-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 89.98
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.65
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 3.09
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0955 mg/ml ; 0.000293 mol/l
Class : Soluble
Log S (Ali) : -4.16
Solubility : 0.0226 mg/ml ; 0.0000693 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.67
Solubility : 0.000704 mg/ml ; 0.00000216 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.35

Safety of [ 116821-47-7 ]

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

Application In Synthesis of [ 116821-47-7 ]

* 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 [ 116821-47-7 ]

[ 116821-47-7 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 117-78-2 ]
  • [ 116821-47-7 ]
  • ArgPmc-Ual-Sar-Chi-Chi-Tal-ArgPmc-Rink amide MBHA resin [ No CAS ]
  • anthraquinone-2-carbonyl-γ-NH-butyryl-Arg-β-(uracyl-1-yl)-D-alanyl-Sar-[β-(1,2,3,4-tetrahydro-2,4-dioxoquinazolin-3-yl)-D-alanyl]2-β-(thymin-1-yl)-D-alanyl-Arg-NH2 [ No CAS ]
  • 2
  • C27H22N2O9S [ No CAS ]
  • [ 125238-99-5 ]
  • [ 116821-47-7 ]
  • Fmoc-D-Arg(Pmc)-OH [ No CAS ]
  • C77H122N34O17S [ No CAS ]
  • 3
  • C27H22N2O9S [ No CAS ]
  • [ 125238-99-5 ]
  • [ 116821-47-7 ]
  • Fmoc-D-Arg(Pmc)-OH [ No CAS ]
  • C23H18N2O6S [ No CAS ]
  • C54H104N32O11 [ No CAS ]
  • 4
  • [ 6214-20-6 ]
  • [ 35661-40-6 ]
  • [ 77128-73-5 ]
  • [ 116821-47-7 ]
  • [ 1215027-79-4 ]
  • 5
  • [ 3034-48-8 ]
  • [ 116821-47-7 ]
  • [ 50384-70-8 ]
  • 6
  • [ 77128-73-5 ]
  • [ 135673-97-1 ]
  • [ 116821-47-7 ]
  • [ 1616762-30-1 ]
  • 7
  • [ 35661-40-6 ]
  • [ 77128-73-5 ]
  • 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine [ No CAS ]
  • [ 135673-97-1 ]
  • [ 116821-47-7 ]
  • [ 1616762-32-3 ]
  • 8
  • [ 35661-40-6 ]
  • [ 77128-73-5 ]
  • 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine [ No CAS ]
  • [ 135673-97-1 ]
  • [ 116821-47-7 ]
  • [ 1215027-80-7 ]
  • 9
  • [ 77128-73-5 ]
  • [ 116821-47-7 ]
  • N-(9-fluorenylmethoxycarbonyl)-3-(β-naphthyl)-L-alanine [ No CAS ]
  • [ 1616762-31-2 ]
  • 10
  • [ 35661-40-6 ]
  • [ 77128-73-5 ]
  • 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine [ No CAS ]
  • [ 116821-47-7 ]
  • N-(9-fluorenylmethoxycarbonyl)-3-(β-naphthyl)-L-alanine [ No CAS ]
  • [ 1616762-33-4 ]
  • 11
  • [ 35661-40-6 ]
  • [ 77128-73-5 ]
  • 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine [ No CAS ]
  • [ 116821-47-7 ]
  • N-(9-fluorenylmethoxycarbonyl)-3-(β-naphthyl)-L-alanine [ No CAS ]
  • [ 1215027-81-8 ]
  • 12
  • [ 77128-73-5 ]
  • [ 116821-47-7 ]
  • N-[(9-fluorenyl)methoxycarbonyl]-4-chloro-L-phenylalanine [ No CAS ]
  • [ 1616762-45-8 ]
  • 13
  • [ 77128-73-5 ]
  • [ 116821-47-7 ]
  • N-[(9-fluorenyl)methoxycarbonyl]-4-chloro-L-phenylalanine [ No CAS ]
  • [ 1616762-47-0 ]
  • 14
  • [ 77128-73-5 ]
  • 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine [ No CAS ]
  • [ 116821-47-7 ]
  • N-[(9-fluorenyl)methoxycarbonyl]-4-chloro-L-phenylalanine [ No CAS ]
  • [ 1616762-44-7 ]
  • 15
  • [ 77128-73-5 ]
  • 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine [ No CAS ]
  • [ 116821-47-7 ]
  • N-[(9-fluorenyl)methoxycarbonyl]-4-chloro-L-phenylalanine [ No CAS ]
  • [ 1616762-46-9 ]
  • 16
  • [ 35661-40-6 ]
  • [ 77128-73-5 ]
  • 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine [ No CAS ]
  • [ 116821-47-7 ]
  • [ 1616762-18-5 ]
  • 17
  • [ 35661-40-6 ]
  • [ 77128-73-5 ]
  • 1-methyl-2,3,4,6,7,8-hexahydro-1H-pyrimido[1,2-a]pyrimidine [ No CAS ]
  • [ 116821-47-7 ]
  • [ 1616762-19-6 ]
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