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[ CAS No. 133692-16-7 ] {[proInfo.proName]}

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Chemical Structure| 133692-16-7
Chemical Structure| 133692-16-7
Structure of 133692-16-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 133692-16-7 ]

CAS No. :133692-16-7 MDL No. :MFCD09265523
Formula : C4H6BrClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :OTWSIBXEPMKIFH-UHFFFAOYSA-N
M.W : 229.53 Pubchem ID :18954728
Synonyms :

Calculated chemistry of [ 133692-16-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.15
TPSA : 67.15 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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.83
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 2.58
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.46
Solubility : 0.0801 mg/ml ; 0.000349 mol/l
Class : Soluble
Log S (Ali) : -3.9
Solubility : 0.029 mg/ml ; 0.000126 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.18
Solubility : 1.52 mg/ml ; 0.00664 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 133692-16-7 ]

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

Application In Synthesis of [ 133692-16-7 ]

* 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 [ 133692-16-7 ]
  • Downstream synthetic route of [ 133692-16-7 ]

[ 133692-16-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 6142-15-0 ]
  • [ 133692-16-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1998, vol. 8, # 18, p. 2473 - 2478
[2] Patent: US5256675, 1993, A,
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