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[ CAS No. 775304-57-9 ] {[proInfo.proName]}

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Chemical Structure| 775304-57-9
Chemical Structure| 775304-57-9
Structure of 775304-57-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 775304-57-9 ]

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Product Details of [ 775304-57-9 ]

CAS No. :775304-57-9 MDL No. :
Formula : C15H9FN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :OOUGLTULBSNHNF-UHFFFAOYSA-N
M.W : 284.24 Pubchem ID :11219835
Synonyms :
PTC124
Chemical Name :3-(5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoic acid

Calculated chemistry of [ 775304-57-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.09
TPSA : 76.22 ?2

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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.45
Log Po/w (XLOGP3) : 3.09
Log Po/w (WLOGP) : 3.66
Log Po/w (MLOGP) : 3.08
Log Po/w (SILICOS-IT) : 3.19
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.95
Solubility : 0.0319 mg/ml ; 0.000112 mol/l
Class : Soluble
Log S (Ali) : -4.36
Solubility : 0.0125 mg/ml ; 0.0000438 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.55
Solubility : 0.000803 mg/ml ; 0.00000282 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.85

Safety of [ 775304-57-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 775304-57-9 ]

* 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.

  • Downstream synthetic route of [ 775304-57-9 ]
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