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[ CAS No. 173690-47-6 ] {[proInfo.proName]}

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Chemical Structure| 173690-47-6
Chemical Structure| 173690-47-6
Structure of 173690-47-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 173690-47-6 ]

CAS No. :173690-47-6 MDL No. :MFCD30596881
Formula : C22H25NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :PNRDWMGJZQEECF-UHFFFAOYSA-N
M.W : 367.44 Pubchem ID :11760344
Synonyms :

Calculated chemistry of [ 173690-47-6 ]

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.36
Num. rotatable bonds : 10
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 104.49
TPSA : 66.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 3.81
Log Po/w (WLOGP) : 4.51
Log Po/w (MLOGP) : 3.22
Log Po/w (SILICOS-IT) : 3.85
Consensus Log Po/w : 3.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.19
Solubility : 0.0239 mg/ml ; 0.000065 mol/l
Class : Moderately soluble
Log S (Ali) : -4.91
Solubility : 0.00454 mg/ml ; 0.0000123 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.12
Solubility : 0.000279 mg/ml ; 0.00000076 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.64

Safety of [ 173690-47-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 173690-47-6 ]

* 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 [ 173690-47-6 ]
  • Downstream synthetic route of [ 173690-47-6 ]

[ 173690-47-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 50-00-0 ]
  • [ 88574-06-5 ]
  • [ 173690-47-6 ]
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 2, p. 263 - 266
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