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[ CAS No. 58859-46-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 58859-46-4
Chemical Structure| 58859-46-4
Chemical Structure| 58859-46-4
Structure of 58859-46-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 58859-46-4 ]

CAS No. :58859-46-4 MDL No. :MFCD00006484
Formula : C8H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GQQQULCEHJQUJT-UHFFFAOYSA-N
M.W :172.22 Pubchem ID :100867
Synonyms :

Calculated chemistry of [ 58859-46-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.65
TPSA : 55.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 0.11
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : 0.24
Log Po/w (SILICOS-IT) : -0.07
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.78
Solubility : 28.6 mg/ml ; 0.166 mol/l
Class : Very soluble
Log S (Ali) : -0.83
Solubility : 25.4 mg/ml ; 0.147 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.49
Solubility : 55.5 mg/ml ; 0.322 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 58859-46-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H227-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 58859-46-4 ]

* 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 [ 58859-46-4 ]
  • Downstream synthetic route of [ 58859-46-4 ]

[ 58859-46-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 58859-46-4 ]
  • [ 53786-45-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 5, p. 814 - 820
  • 2
  • [ 58859-46-4 ]
  • [ 53786-28-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1987, vol. 30, # 5, p. 814 - 820
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