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[ CAS No. 1612-76-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1612-76-6
Chemical Structure| 1612-76-6
Chemical Structure| 1612-76-6
Structure of 1612-76-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1612-76-6 ]

CAS No. :1612-76-6 MDL No. :MFCD00126383
Formula : C8H7N3O Boiling Point : -
Linear Structure Formula :- InChI Key :CQSFYCBGVMWPCM-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :15363
Synonyms :

Calculated chemistry of [ 1612-76-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.14
TPSA : 64.94 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 : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.17
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.536 mg/ml ; 0.00332 mol/l
Class : Soluble
Log S (Ali) : -2.61
Solubility : 0.399 mg/ml ; 0.00248 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.01
Solubility : 0.156 mg/ml ; 0.000971 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 1612-76-6 ]

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 [ 1612-76-6 ]

* 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 [ 1612-76-6 ]
  • Downstream synthetic route of [ 1612-76-6 ]

[ 1612-76-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1612-76-6 ]
  • [ 51039-53-3 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 38, p. 7157 - 7161
  • 2
  • [ 1612-76-6 ]
  • [ 1483-31-4 ]
Reference: [1] European Journal of Medicinal Chemistry, 2011, vol. 46, # 9, p. 3543 - 3550
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