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[ CAS No. 95061-47-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 95061-47-5
Chemical Structure| 95061-47-5
Structure of 95061-47-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 95061-47-5 ]

CAS No. :95061-47-5 MDL No. :MFCD00066242
Formula : C22H20O3 Boiling Point : -
Linear Structure Formula :- InChI Key :GXLZCXZLVDUDHP-OAQYLSRUSA-N
M.W : 332.39 Pubchem ID :853179
Synonyms :

Calculated chemistry of [ 95061-47-5 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.14
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 97.13
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 3.97
Log Po/w (WLOGP) : 3.79
Log Po/w (MLOGP) : 3.93
Log Po/w (SILICOS-IT) : 4.42
Consensus Log Po/w : 3.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.54
Solubility : 0.00961 mg/ml ; 0.0000289 mol/l
Class : Moderately soluble
Log S (Ali) : -4.65
Solubility : 0.00748 mg/ml ; 0.0000225 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.0
Solubility : 0.0000332 mg/ml ; 0.0000000998 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.39

Safety of [ 95061-47-5 ]

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 [ 95061-47-5 ]

* 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 [ 95061-47-5 ]
  • Downstream synthetic route of [ 95061-47-5 ]

[ 95061-47-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 95061-46-4 ]
  • [ 108-24-7 ]
  • [ 95061-47-5 ]
Reference: [1] Organic Syntheses, 2000, vol. 77, p. 45 - 45
  • 2
  • [ 95061-46-4 ]
  • [ 75-36-5 ]
  • [ 95061-47-5 ]
Reference: [1] Chemische Berichte, 1988, vol. 121, p. 397 - 406
[2] Tetrahedron Letters, 1984, vol. 25, # 44, p. 5031 - 5034
  • 3
  • [ 20698-91-3 ]
  • [ 95061-47-5 ]
Reference: [1] Chemische Berichte, 1988, vol. 121, p. 397 - 406
[2] Tetrahedron Letters, 1984, vol. 25, # 44, p. 5031 - 5034
  • 4
  • [ 611-71-2 ]
  • [ 95061-47-5 ]
Reference: [1] Chemische Berichte, 1988, vol. 121, p. 397 - 406
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