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[ CAS No. 19406-11-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 19406-11-2
Chemical Structure| 19406-11-2
Chemical Structure| 19406-11-2
Structure of 19406-11-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19406-11-2 ]

CAS No. :19406-11-2 MDL No. :MFCD25960583
Formula : C9H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GDHXZQNQHWTMCM-UHFFFAOYSA-N
M.W : 167.21 Pubchem ID :12211514
Synonyms :

Calculated chemistry of [ 19406-11-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.44
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.75
TPSA : 31.23 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 1.28
Log Po/w (WLOGP) : 1.51
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.45
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.69 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 4.87 mg/ml ; 0.0292 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.03
Solubility : 1.56 mg/ml ; 0.00933 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 19406-11-2 ]

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 [ 19406-11-2 ]

* 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 [ 19406-11-2 ]
  • Downstream synthetic route of [ 19406-11-2 ]

[ 19406-11-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19406-11-2 ]
  • [ 89776-57-8 ]
Reference: [1] Patent: WO2015/11164, 2015, A1, . Location in patent: Page/Page column 53; 54
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