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[ CAS No. 25150-27-0 ] {[proInfo.proName]}

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Chemical Structure| 25150-27-0
Chemical Structure| 25150-27-0
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Product Details of [ 25150-27-0 ]

CAS No. :25150-27-0 MDL No. :MFCD00082800
Formula : C7H4Cl2N2S Boiling Point : -
Linear Structure Formula :- InChI Key :YKHFWFMWXBZUHK-UHFFFAOYSA-N
M.W : 219.09 Pubchem ID :91300
Synonyms :

Calculated chemistry of [ 25150-27-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.04
TPSA : 67.15 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 3.29
Log Po/w (WLOGP) : 3.19
Log Po/w (MLOGP) : 2.44
Log Po/w (SILICOS-IT) : 3.69
Consensus Log Po/w : 2.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.83
Solubility : 0.0327 mg/ml ; 0.000149 mol/l
Class : Soluble
Log S (Ali) : -4.38
Solubility : 0.00923 mg/ml ; 0.0000421 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0309 mg/ml ; 0.000141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 25150-27-0 ]

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 [ 25150-27-0 ]

* 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 [ 25150-27-0 ]
  • Downstream synthetic route of [ 25150-27-0 ]

[ 25150-27-0 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 19250-09-0 ]
  • [ 24072-75-1 ]
  • [ 25150-27-0 ]
Reference: [1] Patent: WO2016/42172, 2016, A1, . Location in patent: Page/Page column 78; 79
  • 2
  • [ 1147550-11-5 ]
  • [ 95-76-1 ]
  • [ 24072-75-1 ]
  • [ 25150-27-0 ]
Reference: [1] Heterocyclic Communications, 2002, vol. 8, # 3, p. 275 - 280
  • 3
  • [ 333-20-0 ]
  • [ 95-76-1 ]
  • [ 24072-75-1 ]
  • [ 25150-27-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1971, vol. 8, p. 309 - 310
  • 4
  • [ 19250-09-0 ]
  • [ 24072-75-1 ]
  • [ 25150-27-0 ]
Reference: [1] Patent: WO2016/42172, 2016, A1, . Location in patent: Page/Page column 78; 79
  • 5
  • [ 1147550-11-5 ]
  • [ 95-76-1 ]
  • [ 24072-75-1 ]
  • [ 25150-27-0 ]
Reference: [1] Heterocyclic Communications, 2002, vol. 8, # 3, p. 275 - 280
  • 6
  • [ 886762-39-6 ]
  • [ 25150-27-0 ]
Reference: [1] Patent: WO2016/42172, 2016, A1,
  • 7
  • [ 333-20-0 ]
  • [ 95-76-1 ]
  • [ 24072-75-1 ]
  • [ 25150-27-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1971, vol. 8, p. 309 - 310
  • 8
  • [ 333-20-0 ]
  • [ 95-76-1 ]
  • [ 25150-27-0 ]
Reference: [1] Archiv der Pharmazie, 2010, vol. 343, # 6, p. 353 - 359
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