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[ CAS No. 14486-52-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 14486-52-3
Chemical Structure| 14486-52-3
Chemical Structure| 14486-52-3
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Product Details of [ 14486-52-3 ]

CAS No. :14486-52-3 MDL No. :MFCD25959069
Formula : C5H8N2S Boiling Point : -
Linear Structure Formula :- InChI Key :LKIVEIAXFZBGMO-UHFFFAOYSA-N
M.W : 128.20 Pubchem ID :581856
Synonyms :

Calculated chemistry of [ 14486-52-3 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.21
TPSA : 43.12 Ų

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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 0.86
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 0.21
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 0.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.57
Solubility : 3.43 mg/ml ; 0.0267 mol/l
Class : Very soluble
Log S (Ali) : -1.35
Solubility : 5.74 mg/ml ; 0.0448 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.25
Solubility : 7.13 mg/ml ; 0.0556 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 14486-52-3 ]

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 [ 14486-52-3 ]

* 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 [ 14486-52-3 ]
  • Downstream synthetic route of [ 14486-52-3 ]

[ 14486-52-3 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 616-47-7 ]
  • [ 74-88-4 ]
  • [ 14486-52-3 ]
Reference: [1] Journal of the American Chemical Society, 2005, vol. 127, # 43, p. 15207 - 15217
  • 2
  • [ 616-47-7 ]
  • [ 624-92-0 ]
  • [ 14486-52-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 3, p. 239 - 244
[2] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 427 - 440
  • 3
  • [ 186581-53-3 ]
  • [ 60-56-0 ]
  • [ 14486-52-3 ]
Reference: [1] Patent: US5663164, 1997, A,
  • 4
  • [ 60-56-0 ]
  • [ 77-78-1 ]
  • [ 14486-52-3 ]
Reference: [1] Magnetic Resonance in Chemistry, 1985, vol. 23, # 3, p. 166 - 169
  • 5
  • [ 18805-25-9 ]
  • [ 645-36-3 ]
  • [ 14486-52-3 ]
Reference: [1] Synthesis, 1987, # 12, p. 1136 - 1138
  • 6
  • [ 67-56-1 ]
  • [ 872-35-5 ]
  • [ 14486-52-3 ]
Reference: [1] Heterocycles, 2010, vol. 81, # 2, p. 413 - 420
  • 7
  • [ 60-56-0 ]
  • [ 74-88-4 ]
  • [ 14486-52-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 1, p. 227 - 234
[2] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 1, p. 227 - 234
  • 8
  • [ 616-47-7 ]
  • [ 624-92-0 ]
  • [ 14486-52-3 ]
  • [ 87946-06-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1983, # 8, p. 1913 - 1941
  • 9
  • [ 14486-52-3 ]
  • [ 1615-41-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 427 - 440
[2] European Journal of Medicinal Chemistry, 1995, vol. 30, # 9, p. 729 - 740
  • 10
  • [ 14486-52-3 ]
  • [ 1615-53-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2003, vol. 46, # 3, p. 427 - 440
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