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[ CAS No. 194152-05-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 194152-05-1
Chemical Structure| 194152-05-1
Chemical Structure| 194152-05-1
Structure of 194152-05-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 194152-05-1 ]

CAS No. :194152-05-1 MDL No. :MFCD12152579
Formula : C5H10O3S Boiling Point : -
Linear Structure Formula :- InChI Key :JABSMKPYEZTJTE-UHFFFAOYSA-N
M.W : 150.20 Pubchem ID :45791255
Synonyms :

Calculated chemistry of [ 194152-05-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.16
TPSA : 62.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.7
Log Po/w (XLOGP3) : -0.53
Log Po/w (WLOGP) : 0.64
Log Po/w (MLOGP) : -0.48
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.44
Solubility : 54.9 mg/ml ; 0.365 mol/l
Class : Very soluble
Log S (Ali) : -0.32
Solubility : 72.1 mg/ml ; 0.48 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.37
Solubility : 64.2 mg/ml ; 0.428 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 194152-05-1 ]

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 [ 194152-05-1 ]

* 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 [ 194152-05-1 ]
  • Downstream synthetic route of [ 194152-05-1 ]

[ 194152-05-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 17396-35-9 ]
  • [ 194152-05-1 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 2473,2478
  • 2
  • [ 29683-23-6 ]
  • [ 194152-05-1 ]
Reference: [1] Chemical Communications (Cambridge, United Kingdom), 2002, # 10, p. 1070 - 1071
[2] Magnetic Resonance in Chemistry, 2010, vol. 48, # 9, p. 718 - 726
  • 3
  • [ 1072-72-6 ]
  • [ 194152-05-1 ]
Reference: [1] Chemical Communications (Cambridge, United Kingdom), 2002, # 10, p. 1070 - 1071
  • 4
  • [ 29683-23-6 ]
  • [ 881025-65-6 ]
  • [ 194152-05-1 ]
Reference: [1] Magnetic Resonance in Chemistry, 2010, vol. 48, # 9, p. 718 - 726
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