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[ CAS No. 96568-04-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 96568-04-6
Chemical Structure| 96568-04-6
Chemical Structure| 96568-04-6
Structure of 96568-04-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 96568-04-6 ]

CAS No. :96568-04-6 MDL No. :MFCD00799535
Formula : C10H8Cl2FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IEUHWNLWVMLHHC-UHFFFAOYSA-N
M.W : 280.08 Pubchem ID :2733708
Synonyms :

Calculated chemistry of [ 96568-04-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.12
TPSA : 56.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.02
Log Po/w (XLOGP3) : 2.95
Log Po/w (WLOGP) : 3.08
Log Po/w (MLOGP) : 1.59
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.37
Solubility : 0.121 mg/ml ; 0.00043 mol/l
Class : Soluble
Log S (Ali) : -3.79
Solubility : 0.045 mg/ml ; 0.000161 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.012 mg/ml ; 0.0000429 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.26

Safety of [ 96568-04-6 ]

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 [ 96568-04-6 ]

* 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 [ 96568-04-6 ]
  • Downstream synthetic route of [ 96568-04-6 ]

[ 96568-04-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 96568-04-6 ]
  • [ 96568-07-9 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 25, p. 5564 - 5575
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 518 - 525
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2428 - 2433
  • 2
  • [ 96568-04-6 ]
  • [ 100361-18-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2002, vol. 45, # 25, p. 5564 - 5575
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 7, p. 2428 - 2433
[3] Medicinal Chemistry Research, 2015, vol. 24, # 7, p. 2986 - 2992
  • 3
  • [ 96568-04-6 ]
  • [ 122-51-0 ]
  • [ 765-30-0 ]
  • [ 100361-18-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1993, vol. 36, # 7, p. 871 - 882
  • 4
  • [ 96568-04-6 ]
  • [ 100491-29-0 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 11, p. 2364 - 2369
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 3, p. 518 - 525
[3] Patent: US2014/73631, 2014, A1,
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