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[ CAS No. 74409-42-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 74409-42-0
Chemical Structure| 74409-42-0
Chemical Structure| 74409-42-0
Structure of 74409-42-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 74409-42-0 ]

CAS No. :74409-42-0 MDL No. :MFCD00126841
Formula : C8H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :YSBDSWBSEXCSSE-UHFFFAOYSA-N
M.W : 137.18 Pubchem ID :10486907
Synonyms :

Calculated chemistry of [ 74409-42-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.5
TPSA : 25.46 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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 0.99
Log Po/w (WLOGP) : 1.25
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 1.4
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.76
Solubility : 2.39 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (Ali) : -1.11
Solubility : 10.6 mg/ml ; 0.0771 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 2.38 mg/ml ; 0.0174 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 74409-42-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 74409-42-0 ]

* 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 [ 74409-42-0 ]
  • Downstream synthetic route of [ 74409-42-0 ]

[ 74409-42-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 74409-42-0 ]
  • [ 202932-05-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 12, p. 2767 - 2778
[2] Journal of Medicinal Chemistry, 1998, vol. 41, # 11, p. 1777 - 1788
[3] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 438 - 450
[4] Synthetic Communications, 2008, vol. 38, # 11, p. 1725 - 1736
[5] ChemMedChem, 2015, vol. 10, # 5, p. 850 - 861
  • 2
  • [ 74409-42-0 ]
  • [ 86604-78-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 11, p. 1777 - 1788
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 6, p. 1049 - 1057
  • 3
  • [ 74409-42-0 ]
  • [ 86604-75-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 11, p. 1777 - 1788
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 6, p. 1049 - 1057
  • 4
  • [ 74409-42-0 ]
  • [ 149082-03-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 12, p. 2767 - 2778
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