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[ CAS No. 3839-35-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3839-35-8
Chemical Structure| 3839-35-8
Structure of 3839-35-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3839-35-8 ]

CAS No. :3839-35-8 MDL No. :MFCD00059439
Formula : C13H20O3S Boiling Point : -
Linear Structure Formula :- InChI Key :IVQOVYWBHRSGJI-UHFFFAOYSA-N
M.W : 256.36 Pubchem ID :220448
Synonyms :

Calculated chemistry of [ 3839-35-8 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.62
TPSA : 51.75 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) : -5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.28
Log Po/w (XLOGP3) : 3.78
Log Po/w (WLOGP) : 4.36
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 2.97
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.0629 mg/ml ; 0.000245 mol/l
Class : Soluble
Log S (Ali) : -4.56
Solubility : 0.00705 mg/ml ; 0.0000275 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.87
Solubility : 0.0035 mg/ml ; 0.0000136 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.77

Safety of [ 3839-35-8 ]

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 [ 3839-35-8 ]

* 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 [ 3839-35-8 ]
  • Downstream synthetic route of [ 3839-35-8 ]

[ 3839-35-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3839-35-8 ]
  • [ 30008-10-7 ]
  • [ 67399-93-3 ]
  • [ 18979-55-0 ]
Reference: [1] Yakugaku Zasshi, 1954, vol. 74, p. 872[2] Chem.Abstr., 1955, p. 9542
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