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[ CAS No. 27220-47-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 27220-47-9
Chemical Structure| 27220-47-9
Structure of 27220-47-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 27220-47-9 ]

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Product Details of [ 27220-47-9 ]

CAS No. :27220-47-9 MDL No. :MFCD00800993
Formula : C18H15Cl3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :LEZWWPYKPKIXLL-UHFFFAOYSA-N
M.W : 381.68 Pubchem ID :3198
Synonyms :
(±)-Econazol

Calculated chemistry of [ 27220-47-9 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.17
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 98.19
TPSA : 27.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.36
Log Po/w (XLOGP3) : 5.3
Log Po/w (WLOGP) : 5.33
Log Po/w (MLOGP) : 3.82
Log Po/w (SILICOS-IT) : 5.24
Consensus Log Po/w : 4.61

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.67
Solubility : 0.000809 mg/ml ; 0.00000212 mol/l
Class : Moderately soluble
Log S (Ali) : -5.62
Solubility : 0.000918 mg/ml ; 0.0000024 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.83
Solubility : 0.00000568 mg/ml ; 0.0000000149 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.13

Safety of [ 27220-47-9 ]

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 [ 27220-47-9 ]

* 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 [ 27220-47-9 ]
  • Downstream synthetic route of [ 27220-47-9 ]

[ 27220-47-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 46503-52-0 ]
  • [ 27220-47-9 ]
Reference: [1] Chemical Science, 2017, vol. 8, # 4, p. 2687 - 2701
[2] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1665 - 1674
  • 2
  • [ 4252-78-2 ]
  • [ 27220-47-9 ]
Reference: [1] Chemical Science, 2017, vol. 8, # 4, p. 2687 - 2701
  • 3
  • [ 2631-72-3 ]
  • [ 27220-47-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1665 - 1674
  • 4
  • [ 2234-16-4 ]
  • [ 27220-47-9 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2018, vol. 26, # 8, p. 1665 - 1674
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