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[ CAS No. 862574-88-7 ] {[proInfo.proName]}

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Chemical Structure| 862574-88-7
Chemical Structure| 862574-88-7
Structure of 862574-88-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 862574-88-7 ]

CAS No. :862574-88-7 MDL No. :MFCD13190001
Formula : C11H8F2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IELWGOUPQRHXLS-UHFFFAOYSA-N
M.W : 242.18 Pubchem ID :44206103
Synonyms :

Calculated chemistry of [ 862574-88-7 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.57
TPSA : 55.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 2.31
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 1.68
Log Po/w (SILICOS-IT) : 2.57
Consensus Log Po/w : 2.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.287 mg/ml ; 0.00119 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.184 mg/ml ; 0.00076 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.9
Solubility : 0.308 mg/ml ; 0.00127 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 862574-88-7 ]

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 [ 862574-88-7 ]

* 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 [ 862574-88-7 ]
  • Downstream synthetic route of [ 862574-88-7 ]

[ 862574-88-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 862574-88-7 ]
  • [ 1152311-62-0 ]
Reference: [1] Patent: US2012/46330, 2012, A1,
  • 2
  • [ 862574-88-7 ]
  • [ 1152311-62-0 ]
Reference: [1] Patent: WO2011/119984, 2011, A1,
[2] Patent: US2013/143918, 2013, A1,
[3] Patent: WO2014/14841, 2014, A1,
[4] Patent: US2015/231142, 2015, A1,
[5] Patent: WO2018/64632, 2018, A1,
[6] Patent: WO2018/107100, 2018, A1,
[7] Patent: US2018/280349, 2018, A1,
[8] Patent: US2013/116238, 2013, A1,
[9] Patent: WO2018/227049, 2018, A1,
[10] Patent: WO2019/10092, 2019, A1,
[11] Patent: WO2019/18353, 2019, A1,
[12] Patent: WO2019/18395, 2019, A1,
  • 3
  • [ 862574-88-7 ]
  • [ 1294504-67-8 ]
  • [ 1152311-62-0 ]
Reference: [1] Patent: WO2013/185112, 2013, A1,
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