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[ CAS No. 31894-56-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 31894-56-1
Chemical Structure| 31894-56-1
Chemical Structure| 31894-56-1
Structure of 31894-56-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 31894-56-1 ]

CAS No. :31894-56-1 MDL No. :N/A
Formula : C12H13NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :TVPDFOTUZNQYOE-UHFFFAOYSA-N
M.W : 235.30 Pubchem ID :134830366
Synonyms :

Calculated chemistry of [ 31894-56-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.25
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 65.16
TPSA : 70.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 3.01
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 1.69
Log Po/w (SILICOS-IT) : 4.41
Consensus Log Po/w : 3.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.0951 mg/ml ; 0.000404 mol/l
Class : Soluble
Log S (Ali) : -4.15
Solubility : 0.0166 mg/ml ; 0.0000705 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.27
Solubility : 0.0126 mg/ml ; 0.0000537 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 31894-56-1 ]

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 [ 31894-56-1 ]

* 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 [ 31894-56-1 ]
  • Downstream synthetic route of [ 31894-56-1 ]

[ 31894-56-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3051-27-2 ]
  • [ 6829-40-9 ]
  • [ 31894-56-1 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1970, vol. 18, p. 1414 - 1425
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