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[ CAS No. 105166-53-8 ] {[proInfo.proName]}

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Chemical Structure| 105166-53-8
Chemical Structure| 105166-53-8
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Product Details of [ 105166-53-8 ]

CAS No. :105166-53-8 MDL No. :MFCD13180435
Formula : C10H9N3 Boiling Point : -
Linear Structure Formula :- InChI Key :JQTIUAVTCSZFNT-UHFFFAOYSA-N
M.W :171.20 Pubchem ID :9964214
Synonyms :

Calculated chemistry of [ 105166-53-8 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.87
TPSA : 51.8 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 : Yes
Log Kp (skin permeation) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 0.3
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.63 mg/ml ; 0.00949 mol/l
Class : Soluble
Log S (Ali) : -1.47
Solubility : 5.81 mg/ml ; 0.034 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.81
Solubility : 0.0268 mg/ml ; 0.000157 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 105166-53-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 105166-53-8 ]

* 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 [ 105166-53-8 ]
  • Downstream synthetic route of [ 105166-53-8 ]

[ 105166-53-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 75449-26-2 ]
  • [ 105166-53-8 ]
Reference: [1] Bulletin of the Polish Academy of Sciences, Chemistry, 1985, vol. 33, # 9-10, p. 401 - 409
  • 2
  • [ 105186-66-1 ]
  • [ 653-05-4 ]
  • [ 105166-53-8 ]
Reference: [1] Bulletin of the Polish Academy of Sciences, Chemistry, 1985, vol. 33, # 9-10, p. 401 - 409
  • 3
  • [ 75449-26-2 ]
  • [ 653-05-4 ]
  • [ 105166-53-8 ]
Reference: [1] Bulletin of the Polish Academy of Sciences, Chemistry, 1985, vol. 33, # 9-10, p. 401 - 409
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