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[ CAS No. 106429-38-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 106429-38-3
Chemical Structure| 106429-38-3
Chemical Structure| 106429-38-3
Structure of 106429-38-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 106429-38-3 ]

CAS No. :106429-38-3 MDL No. :MFCD08752985
Formula : C9H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WHVPFOLJDWVLSZ-UHFFFAOYSA-N
M.W : 191.19 Pubchem ID :17834337
Synonyms :

Calculated chemistry of [ 106429-38-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.78
TPSA : 81.0 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) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.98
Log Po/w (XLOGP3) : 1.1
Log Po/w (WLOGP) : 0.94
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 1.11
Consensus Log Po/w : 0.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.66 mg/ml ; 0.00867 mol/l
Class : Soluble
Log S (Ali) : -2.39
Solubility : 0.772 mg/ml ; 0.00404 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.63
Solubility : 0.447 mg/ml ; 0.00234 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 106429-38-3 ]

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 [ 106429-38-3 ]

* 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 [ 106429-38-3 ]
  • Downstream synthetic route of [ 106429-38-3 ]

[ 106429-38-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 506-68-3 ]
  • [ 36692-49-6 ]
  • [ 106429-38-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 21, p. 5226 - 5229
[2] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 2, p. 663 - 674
[3] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 5, p. 1487 - 1496
[4] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 11, p. 2842 - 2845
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