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[ CAS No. 68827-43-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 68827-43-0
Chemical Structure| 68827-43-0
Chemical Structure| 68827-43-0
Structure of 68827-43-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68827-43-0 ]

CAS No. :68827-43-0 MDL No. :MFCD08751343
Formula : C7H10N4 Boiling Point : -
Linear Structure Formula :- InChI Key :YQQCEOMFCLGSTF-UHFFFAOYSA-N
M.W :150.18 Pubchem ID :10975664
Synonyms :

Calculated chemistry of [ 68827-43-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 4.0
Molar Refractivity : 46.51
TPSA : 101.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.52 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.19
Log Po/w (XLOGP3) : -0.43
Log Po/w (WLOGP) : 0.15
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : -0.33
Consensus Log Po/w : 0.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.84
Solubility : 21.8 mg/ml ; 0.145 mol/l
Class : Very soluble
Log S (Ali) : -1.25
Solubility : 8.54 mg/ml ; 0.0569 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.4
Solubility : 6.05 mg/ml ; 0.0403 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.09

Safety of [ 68827-43-0 ]

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 [ 68827-43-0 ]

* 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 [ 68827-43-0 ]
  • Downstream synthetic route of [ 68827-43-0 ]

[ 68827-43-0 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 148344-28-9 ]
  • [ 68827-43-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 12, p. 1746 - 1753
  • 2
  • [ 777833-25-7 ]
  • [ 68827-43-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 12, p. 1746 - 1753
  • 3
  • [ 873-74-5 ]
  • [ 68827-43-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 12, p. 1746 - 1753
  • 4
  • [ 35704-19-9 ]
  • [ 68827-43-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 12, p. 1746 - 1753
  • 5
  • [ 6393-40-4 ]
  • [ 68827-43-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 12, p. 1746 - 1753
  • 6
  • [ 29289-18-7 ]
  • [ 68827-43-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 12, p. 1746 - 1753
  • 7
  • [ 1144100-39-9 ]
  • [ 68827-43-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 5, p. 1292 - 1295
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