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[ CAS No. 220655-09-4 ] {[proInfo.proName]}

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Chemical Structure| 220655-09-4
Chemical Structure| 220655-09-4
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Product Details of [ 220655-09-4 ]

CAS No. :220655-09-4 MDL No. :MFCD14635788
Formula : C9H17NO2S Boiling Point : -
Linear Structure Formula :- InChI Key :CTJYSVRXJDACIO-UHFFFAOYSA-N
M.W : 203.30 Pubchem ID :21949316
Synonyms :

Calculated chemistry of [ 220655-09-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.38
TPSA : 54.84 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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.59
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.87
Solubility : 2.77 mg/ml ; 0.0136 mol/l
Class : Very soluble
Log S (Ali) : -2.29
Solubility : 1.04 mg/ml ; 0.00512 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.34
Solubility : 9.27 mg/ml ; 0.0456 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.45

Safety of [ 220655-09-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 220655-09-4 ]

* 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 [ 220655-09-4 ]
  • Downstream synthetic route of [ 220655-09-4 ]

[ 220655-09-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 220655-09-4 ]
  • [ 39093-93-1 ]
Reference: [1] Patent: EP1522540, 2005, A1, . Location in patent: Page/Page column 70
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