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[ CAS No. 16493-80-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16493-80-4
Chemical Structure| 16493-80-4
Chemical Structure| 16493-80-4
Structure of 16493-80-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16493-80-4 ]

CAS No. :16493-80-4 MDL No. :MFCD00506494
Formula : C10H20O2 Boiling Point : -
Linear Structure Formula :- InChI Key :PWKJMPFEQOHBAC-UHFFFAOYSA-N
M.W : 172.26 Pubchem ID :61840
Synonyms :

Calculated chemistry of [ 16493-80-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 7
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.96
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.38
Log Po/w (XLOGP3) : 3.58
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 2.58
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 2.81

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.343 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (Ali) : -4.05
Solubility : 0.0154 mg/ml ; 0.0000892 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.5
Solubility : 0.543 mg/ml ; 0.00316 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.12

Safety of [ 16493-80-4 ]

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 [ 16493-80-4 ]

* 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 [ 16493-80-4 ]
  • Downstream synthetic route of [ 16493-80-4 ]

[ 16493-80-4 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 104-76-7 ]
  • [ 16493-80-4 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 1872
[2] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1942, vol. 274, p. 180
  • 2
  • [ 123-05-7 ]
  • [ 16493-80-4 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 1872
  • 3
  • [ 58474-95-6 ]
  • [ 16493-80-4 ]
Reference: [1] Tetrahedron Letters, 1975, p. 3851 - 3854
  • 4
  • [ 4528-39-6 ]
  • [ 16493-80-4 ]
Reference: [1] Tetrahedron Letters, 1975, p. 3851 - 3854
  • 5
  • [ 58474-92-3 ]
  • [ 16493-80-4 ]
Reference: [1] Tetrahedron Letters, 1975, p. 3851 - 3854
  • 6
  • [ 18908-66-2 ]
  • [ 996-82-7 ]
  • [ 16493-80-4 ]
Reference: [1] Journal of the American Chemical Society, 1936, vol. 58, p. 1872
[2] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1942, vol. 274, p. 180
  • 7
  • [ 589-82-2 ]
  • [ 16493-80-4 ]
Reference: [1] Journal of Chemical Research, 2012, vol. 36, # 8, p. 492 - 494
  • 8
  • [ 875250-07-0 ]
  • [ 16493-80-4 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1951, vol. 288, p. 69,71
  • 9
  • [ 18908-66-2 ]
  • [ 16493-80-4 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1951, vol. 288, p. 69,71
  • 10
  • [ 24306-19-2 ]
  • [ 16493-80-4 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1951, vol. 288, p. 69,71
  • 11
  • [ 78016-72-5 ]
  • [ 105-53-3 ]
  • [ 16493-80-4 ]
Reference: [1] Agricultural and Biological Chemistry, 1981, vol. 45, # 11, p. 2655 - 2658
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