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[ CAS No. 203302-97-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 203302-97-0
Chemical Structure| 203302-97-0
Chemical Structure| 203302-97-0
Structure of 203302-97-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 203302-97-0 ]

CAS No. :203302-97-0 MDL No. :MFCD00082480
Formula : C9H7F3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :NFZQVADYFXRRPM-UHFFFAOYSA-N
M.W : 220.15 Pubchem ID :2777316
Synonyms :

Calculated chemistry of [ 203302-97-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.67
TPSA : 46.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 3.47
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 2.16
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.25 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -3.34
Solubility : 0.101 mg/ml ; 0.000457 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.81
Solubility : 0.341 mg/ml ; 0.00155 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 203302-97-0 ]

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 [ 203302-97-0 ]

* 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 [ 203302-97-0 ]
  • Downstream synthetic route of [ 203302-97-0 ]

[ 203302-97-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 203302-97-0 ]
  • [ 1439399-58-2 ]
Reference: [1] Patent: WO2013/78123, 2013, A1,
[2] Patent: WO2016/22969, 2016, A1,
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