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[ CAS No. 5406-18-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5406-18-8
Chemical Structure| 5406-18-8
Chemical Structure| 5406-18-8
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Product Details of [ 5406-18-8 ]

CAS No. :5406-18-8 MDL No. :MFCD00002952
Formula : C10H14O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NIIDHUCLROLCBU-UHFFFAOYSA-N
M.W : 166.22 Pubchem ID :79406
Synonyms :

Calculated chemistry of [ 5406-18-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.68
TPSA : 29.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 1.62
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 0.776 mg/ml ; 0.00467 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.66 mg/ml ; 0.00397 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.116 mg/ml ; 0.000698 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.05

Safety of [ 5406-18-8 ]

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 [ 5406-18-8 ]

* 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 [ 5406-18-8 ]
  • Downstream synthetic route of [ 5406-18-8 ]

[ 5406-18-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5406-18-8 ]
  • [ 1929-29-9 ]
  • [ 100-09-4 ]
Reference: [1] ChemSusChem, 2016, vol. 9, # 3, p. 241 - 245
  • 2
  • [ 5406-18-8 ]
  • [ 104-01-8 ]
  • [ 1929-29-9 ]
  • [ 100-09-4 ]
Reference: [1] ChemSusChem, 2016, vol. 9, # 3, p. 241 - 245
  • 3
  • [ 5406-18-8 ]
  • [ 36397-23-6 ]
Reference: [1] Tetrahedron Letters, 2007, vol. 48, # 44, p. 7745 - 7746
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 14, p. 4098 - 4115
[3] Journal of Medicinal Chemistry, 1998, vol. 41, # 27, p. 5362 - 5374
  • 4
  • [ 5406-18-8 ]
  • [ 4654-08-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2014, vol. 22, # 9, p. 2771 - 2782
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