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[ CAS No. 16563-41-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16563-41-0
Chemical Structure| 16563-41-0
Chemical Structure| 16563-41-0
Structure of 16563-41-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16563-41-0 ]

CAS No. :16563-41-0 MDL No. :MFCD00156915
Formula : C13H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JPLBWCCELAOKOU-UHFFFAOYSA-N
M.W :216.23 Pubchem ID :85493
Synonyms :

Calculated chemistry of [ 16563-41-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.15
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 61.83
TPSA : 46.53 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) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.87
Log Po/w (XLOGP3) : 3.0
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.31
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 2.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.27
Solubility : 0.116 mg/ml ; 0.000538 mol/l
Class : Soluble
Log S (Ali) : -3.64
Solubility : 0.0494 mg/ml ; 0.000228 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0214 mg/ml ; 0.0000991 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 16563-41-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P273-P280-P305+P351+P338 UN#:3077
Hazard Statements:H302-H315-H318-H335-H410 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 16563-41-0 ]

* 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 [ 16563-41-0 ]
  • Downstream synthetic route of [ 16563-41-0 ]

[ 16563-41-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 107-94-8 ]
  • [ 90-15-3 ]
  • [ 16563-41-0 ]
Reference: [1] Journal of the Indian Chemical Society, 1939, vol. 16, p. 639,644
[2] Bioorganic Chemistry, 2015, vol. 59, p. 151 - 167
  • 2
  • [ 58889-08-0 ]
  • [ 16563-41-0 ]
Reference: [1] Synthesis, 1984, # 12, p. 1063 - 1065
  • 3
  • [ 90-15-3 ]
  • [ 16563-41-0 ]
Reference: [1] Synthesis, 1984, # 12, p. 1063 - 1065
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