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[ CAS No. 13139-14-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13139-14-5
Chemical Structure| 13139-14-5
Structure of 13139-14-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13139-14-5 ]

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Product Citations

Product Details of [ 13139-14-5 ]

CAS No. :13139-14-5 MDL No. :MFCD00065595
Formula : C16H20N2O4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NFVNYBJCJGKVQK-ZDUSSCGKSA-N
M.W : 304.34 Pubchem ID :83169
Synonyms :

Calculated chemistry of [ 13139-14-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.38
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 83.2
TPSA : 91.42 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 1.37
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.473 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (Ali) : -3.52
Solubility : 0.0929 mg/ml ; 0.000305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.05
Solubility : 0.0272 mg/ml ; 0.0000893 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.94

Safety of [ 13139-14-5 ]

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

Application In Synthesis of [ 13139-14-5 ]

* 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 [ 13139-14-5 ]

[ 13139-14-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 88463-18-7 ]
  • [ 6404-28-0 ]
  • [ 13139-14-5 ]
  • [ 40350-83-2 ]
  • Boc-Gly-OH, (des-NH2)Tyr [ No CAS ]
  • (2S,4R)-4-Benzyloxy-1-{(S)-2-[(S)-2-(2-{(S)-2-[3-(4-hydroxy-phenyl)-propionylamino]-hexanoylamino}-acetylamino)-3-(1H-indol-3-yl)-propionylamino]-hexanoyl}-pyrrolidine-2-carboxylic acid ((S)-1-carbamoyl-2-phenyl-ethyl)-amide [ No CAS ]
  • 2
  • [ 15761-39-4 ]
  • [ 2480-28-6 ]
  • [ 13139-14-5 ]
  • [ 110763-40-1 ]
  • Boc-Leu [ No CAS ]
  • NαMeArg8-cyclo<Pen-Pro-Trp-Pen>-Leu13 [ No CAS ]
  • 3
  • [ 2899-28-7 ]
  • [ 13139-14-5 ]
  • [ 936739-94-5 ]
  • 5
  • [ 2886-33-1 ]
  • [ 13139-14-5 ]
  • [ 1105050-08-5 ]
  • 6
  • [ 7768-28-7 ]
  • [ 13139-14-5 ]
  • (S)-2-hydroxyphenethyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride [ No CAS ]
  • 7
  • [ 7768-28-7 ]
  • [ 13139-14-5 ]
  • (S)-2-hydroxyphenethyl 2-((tert-butoxycarbonyl)amino)-3-(1H-indol-3-yl)propanoate [ No CAS ]
  • 8
  • [ 883566-52-7 ]
  • [ 327-56-0 ]
  • [ 3744-87-4 ]
  • [ 15260-10-3 ]
  • [ 1132-68-9 ]
  • [ 68262-71-5 ]
  • [ 13139-14-5 ]
  • [ 78306-92-0 ]
  • [ 55260-24-7 ]
  • C83H116FN25O15S [ No CAS ]
  • 9
  • [ 13139-14-5 ]
  • [ 198904-31-3 ]
  • (5S,10S,11S,14S)-11-benzyl-5,14-di-tert-butyl-3,6,13,16-tetraoxo-8-(4-(pyridin-2-yl)benzyl)-2,17-dioxa-4,7,8,12,15-pentaazaoctadecan-10-yl (S)-2-((tert-butoxycarbonyl)amino)-3-(1H-indol-3-yl)propanoate [ No CAS ]
  • 10
  • [ 13139-14-5 ]
  • [ 198904-31-3 ]
  • (5S,10S,11S,14S)-11-benzyl-5,14-di-tert-butyl-3,6,13,16-tetraoxo-8-(4-(pyridin-2-yl)benzyl)-2,17-dioxa-4,7,8,12,15-pentaazaoctadecan-10-yl (S)-2-amino-3-(1H-indol-3-yl)propanoate ditrifluoroacetate [ No CAS ]
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