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[ CAS No. 143426-48-6 ] {[proInfo.proName]}

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Chemical Structure| 143426-48-6
Chemical Structure| 143426-48-6
Structure of 143426-48-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 143426-48-6 ]

CAS No. :143426-48-6 MDL No. :MFCD06205121
Formula : C11H11N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KDJUAOCGUGUBIN-UHFFFAOYSA-N
M.W : 217.22 Pubchem ID :22628005
Synonyms :

Calculated chemistry of [ 143426-48-6 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.18
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.45
TPSA : 57.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 1.88
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 1.58
Log Po/w (SILICOS-IT) : 1.17
Consensus Log Po/w : 1.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.526 mg/ml ; 0.00242 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.434 mg/ml ; 0.002 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.197 mg/ml ; 0.000906 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 143426-48-6 ]

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 [ 143426-48-6 ]

* 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 [ 143426-48-6 ]
  • Downstream synthetic route of [ 143426-48-6 ]

[ 143426-48-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 143426-48-6 ]
  • [ 27996-86-7 ]
Reference: [1] European Journal of Medicinal Chemistry, 1992, vol. 27, # 3, p. 219 - 228
  • 2
  • [ 143426-48-6 ]
  • [ 143426-50-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 1992, vol. 27, # 3, p. 219 - 228
  • 3
  • [ 288-88-0 ]
  • [ 451-46-7 ]
  • [ 143426-48-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 1992, vol. 27, # 3, p. 219 - 228
  • 4
  • [ 288-88-0 ]
  • [ 451-46-7 ]
  • [ 167626-25-7 ]
  • [ 143426-48-6 ]
Reference: [1] Patent: US6359134, 2002, B1, . Location in patent: Referential example 17
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