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[ CAS No. 708-15-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 708-15-6
Chemical Structure| 708-15-6
Chemical Structure| 708-15-6
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Product Details of [ 708-15-6 ]

CAS No. :708-15-6 MDL No. :MFCD09999246
Formula : C9H9N3O Boiling Point : -
Linear Structure Formula :- InChI Key :HZZMAAQLRLRCAG-UHFFFAOYSA-N
M.W : 175.19 Pubchem ID :16748215
Synonyms :

Calculated chemistry of [ 708-15-6 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.43
TPSA : 61.03 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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.66
Log Po/w (XLOGP3) : 1.16
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.21 mg/ml ; 0.00692 mol/l
Class : Soluble
Log S (Ali) : -2.04
Solubility : 1.61 mg/ml ; 0.00919 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.141 mg/ml ; 0.000807 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 708-15-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 708-15-6 ]

* 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 [ 708-15-6 ]
  • Downstream synthetic route of [ 708-15-6 ]

[ 708-15-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 70127-96-7 ]
  • [ 50-01-1 ]
  • [ 708-15-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 15, p. 3515 - 3527
  • 2
  • [ 53055-05-3 ]
  • [ 708-15-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 15, p. 3515 - 3527
  • 3
  • [ 944060-66-6 ]
  • [ 708-15-6 ]
Reference: [1] Patent: WO2004/31161, 2004, A1, . Location in patent: Page 40; 56
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