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[ CAS No. 75449-26-2 ]

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3d Animation Molecule Structure of 75449-26-2
Chemical Structure| 75449-26-2
Chemical Structure| 75449-26-2
Structure of 75449-26-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 75449-26-2 ]

CAS No. :75449-26-2 MDL No. :MFCD00137932
Formula : C10H10N4 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :186.21 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 75449-26-2 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.28
TPSA : 77.82 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 0.12
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : -0.28
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 0.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 4.28 mg/ml ; 0.023 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 9.12 mg/ml ; 0.049 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.45
Solubility : 0.0656 mg/ml ; 0.000352 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 75449-26-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 75449-26-2 ]

* 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 [ 75449-26-2 ]
  • Downstream synthetic route of [ 75449-26-2 ]

[ 75449-26-2 ] Synthesis Path-Upstream   1~2

  • 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
  • [ 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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