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[ CAS No. 131986-45-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 131986-45-3
Chemical Structure| 131986-45-3
Structure of 131986-45-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 131986-45-3 ]

CAS No. :131986-45-3 MDL No. :MFCD00867179
Formula : C14H23N3OS Boiling Point : -
Linear Structure Formula :- InChI Key :JOLJIIDDOBNFHW-UHFFFAOYSA-N
M.W : 281.42 Pubchem ID :60809
Synonyms :
LY-246708

Calculated chemistry of [ 131986-45-3 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.71
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 84.45
TPSA : 66.49 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.83
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 2.84
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 3.95
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.121 mg/ml ; 0.000431 mol/l
Class : Soluble
Log S (Ali) : -4.32
Solubility : 0.0135 mg/ml ; 0.0000479 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0328 mg/ml ; 0.000117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.85

Safety of [ 131986-45-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 131986-45-3 ]

* 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 [ 131986-45-3 ]
  • Downstream synthetic route of [ 131986-45-3 ]

[ 131986-45-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 131988-19-7 ]
  • [ 131986-45-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1992, vol. 35, # 12, p. 2274 - 2283
[2] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 20, p. 2897 - 2902
[3] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 3, p. 1376 - 1392
  • 2
  • [ 131986-59-9 ]
  • [ 111-27-3 ]
  • [ 131986-45-3 ]
Reference: [1] Canadian Journal of Chemistry, 2010, vol. 88, # 12, p. 1222 - 1232
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