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[ CAS No. 439692-69-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 439692-69-0
Chemical Structure| 439692-69-0
Chemical Structure| 439692-69-0
Structure of 439692-69-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 439692-69-0 ]

CAS No. :439692-69-0 MDL No. :N/A
Formula : C7H8N4S Boiling Point : -
Linear Structure Formula :- InChI Key :ACDBTJHVXFDSII-UHFFFAOYSA-N
M.W : 180.23 Pubchem ID :39080263
Synonyms :

Calculated chemistry of [ 439692-69-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.59
TPSA : 92.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.09
Log Po/w (MLOGP) : 0.74
Log Po/w (SILICOS-IT) : 1.58
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.41
Solubility : 0.701 mg/ml ; 0.00389 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.153 mg/ml ; 0.000847 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.38 mg/ml ; 0.00211 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 439692-69-0 ]

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 [ 439692-69-0 ]

* 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 [ 439692-69-0 ]
  • Downstream synthetic route of [ 439692-69-0 ]

[ 439692-69-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 106691-21-8 ]
  • [ 439692-69-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 2, p. 305 - 308
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