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[ CAS No. 374067-94-4 ] {[proInfo.proName]}

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Chemical Structure| 374067-94-4
Chemical Structure| 374067-94-4
Structure of 374067-94-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 374067-94-4 ]

CAS No. :374067-94-4 MDL No. :MFCD09952205
Formula : C12H17NO4S Boiling Point : -
Linear Structure Formula :- InChI Key :WEODUZMRVNUHIS-UHFFFAOYSA-N
M.W : 271.33 Pubchem ID :11076537
Synonyms :

Calculated chemistry of [ 374067-94-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.61
TPSA : 94.84 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) : -6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.12
Log Po/w (XLOGP3) : 1.57
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 1.01 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.183 mg/ml ; 0.000673 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.27
Solubility : 0.146 mg/ml ; 0.00054 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.26

Safety of [ 374067-94-4 ]

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 [ 374067-94-4 ]

* 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 [ 374067-94-4 ]
  • Downstream synthetic route of [ 374067-94-4 ]

[ 374067-94-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 321565-78-0 ]
  • [ 374067-94-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 21, p. 3369 - 3377
  • 2
  • [ 2901-13-5 ]
  • [ 374067-94-4 ]
Reference: [1] Journal of Medicinal Chemistry, 2001, vol. 44, # 21, p. 3369 - 3377
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