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[ CAS No. 202932-05-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 202932-05-6
Chemical Structure| 202932-05-6
Chemical Structure| 202932-05-6
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Product Details of [ 202932-05-6 ]

CAS No. :202932-05-6 MDL No. :MFCD09839185
Formula : C8H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :BBUQQGMZGGFKDP-UHFFFAOYSA-N
M.W : 137.18 Pubchem ID :10630548
Synonyms :

Calculated chemistry of [ 202932-05-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.38
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.3
TPSA : 33.12 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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 0.73
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 0.55
Log Po/w (SILICOS-IT) : 2.09
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 4.06 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 13.6 mg/ml ; 0.099 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.6
Solubility : 0.345 mg/ml ; 0.00252 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 202932-05-6 ]

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 [ 202932-05-6 ]

* 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 [ 202932-05-6 ]
  • Downstream synthetic route of [ 202932-05-6 ]

[ 202932-05-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 695-98-7 ]
  • [ 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] Patent: EP1724263, 2006, A1, . Location in patent: Page/Page column 38
[4] ChemMedChem, 2015, vol. 10, # 5, p. 850 - 861
  • 2
  • [ 206990-64-9 ]
  • [ 202932-05-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 11, p. 1777 - 1788
[2] ChemMedChem, 2015, vol. 10, # 5, p. 850 - 861
[3] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 438 - 450
[4] Journal of Medicinal Chemistry, 2007, vol. 50, # 12, p. 2767 - 2778
  • 3
  • [ 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
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