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[ CAS No. 151038-94-7 ] {[proInfo.proName]}

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Chemical Structure| 151038-94-7
Chemical Structure| 151038-94-7
Structure of 151038-94-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 151038-94-7 ]

CAS No. :151038-94-7 MDL No. :MFCD07357647
Formula : C12H16F3N3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :DRURMGRBAVYWCL-UHFFFAOYSA-N
M.W : 339.26 Pubchem ID :23509306
Synonyms :

Calculated chemistry of [ 151038-94-7 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 8
Num. H-bond acceptors : 9.0
Num. H-bond donors : 3.0
Molar Refractivity : 74.21
TPSA : 129.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : -1.22
Log Po/w (WLOGP) : 0.97
Log Po/w (MLOGP) : -0.15
Log Po/w (SILICOS-IT) : -0.25
Consensus Log Po/w : 0.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.65
Solubility : 76.5 mg/ml ; 0.225 mol/l
Class : Very soluble
Log S (Ali) : -1.01
Solubility : 33.1 mg/ml ; 0.0975 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.31
Solubility : 16.7 mg/ml ; 0.0492 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 151038-94-7 ]

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 [ 151038-94-7 ]

* 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 [ 151038-94-7 ]
  • Downstream synthetic route of [ 151038-94-7 ]

[ 151038-94-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 76-05-1 ]
  • [ 151038-95-8 ]
  • [ 151038-94-7 ]
Reference: [1] Patent: US6669951, 2003, B2, . Location in patent: Drawing sheet 23
  • 2
  • [ 55750-53-3 ]
  • [ 76-05-1 ]
  • [ 151038-94-7 ]
Reference: [1] Journal of Controlled Release, 2014, vol. 192, p. 29 - 39
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