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[ CAS No. 201811-20-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 201811-20-3
Chemical Structure| 201811-20-3
Chemical Structure| 201811-20-3
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Product Details of [ 201811-20-3 ]

CAS No. :201811-20-3 MDL No. :MFCD21170216
Formula : C11H14N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :HLGKSSMRZFWQMD-UHFFFAOYSA-N
M.W : 254.24 Pubchem ID :53883205
Synonyms :

Calculated chemistry of [ 201811-20-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.53
TPSA : 104.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 0.81
Log Po/w (SILICOS-IT) : -0.89
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.493 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (Ali) : -4.02
Solubility : 0.0245 mg/ml ; 0.0000964 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.16
Solubility : 1.76 mg/ml ; 0.00693 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.79

Safety of [ 201811-20-3 ]

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 [ 201811-20-3 ]

* 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 [ 201811-20-3 ]
  • Downstream synthetic route of [ 201811-20-3 ]

[ 201811-20-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 219519-20-7 ]
  • [ 201811-20-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 7, p. 2133 - 2140
  • 2
  • [ 610-81-1 ]
  • [ 201811-20-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 7, p. 2133 - 2140
  • 3
  • [ 215656-99-8 ]
  • [ 201811-20-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 7, p. 2133 - 2140
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