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[ CAS No. 76985-09-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 76985-09-6
Chemical Structure| 76985-09-6
Structure of 76985-09-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 76985-09-6 ]

CAS No. :76985-09-6 MDL No. :MFCD00038546
Formula : C13H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JPZXHKDZASGCLU-GFCCVEGCSA-N
M.W : 215.25 Pubchem ID :2733661
Synonyms :
H-D-2-Nal-OH

Calculated chemistry of [ 76985-09-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.15
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.01
TPSA : 63.32 ?2

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) : -7.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : -0.15
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : -0.17
Log Po/w (SILICOS-IT) : 2.01
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 9.74 mg/ml ; 0.0452 mol/l
Class : Very soluble
Log S (Ali) : -0.73
Solubility : 40.5 mg/ml ; 0.188 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0609 mg/ml ; 0.000283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.7

Safety of [ 76985-09-6 ]

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 [ 76985-09-6 ]

* 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 [ 76985-09-6 ]

[ 76985-09-6 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 2418-95-3 ]
  • [ 2799-07-7 ]
  • [ 108-24-7 ]
  • [ 76985-09-6 ]
  • [ 73-22-3 ]
  • Cys-Phe-resin [ No CAS ]
  • (4R,7R,10S,13S,16S,19R)-19-Acetylamino-10-(4-amino-butyl)-16-benzyl-13-(1H-indol-3-ylmethyl)-7-naphthalen-2-ylmethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid amide [ No CAS ]
  • 2
  • [ 603944-76-9 ]
  • [ 6960-34-5 ]
  • [ 76985-09-6 ]
  • (R)-2-naphthylalanine ethyl ester [ No CAS ]
  • 3
  • [ 37439-99-9 ]
  • [ 6960-34-5 ]
  • [ 76985-09-6 ]
  • [ 37440-01-0 ]
  • 4
  • [ 111726-64-8 ]
  • [ 6960-34-5 ]
  • [ 76985-09-6 ]
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Technical Information

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