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[ CAS No. 86060-85-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 86060-85-7
Chemical Structure| 86060-85-7
Structure of 86060-85-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 86060-85-7 ]

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Product Details of [ 86060-85-7 ]

CAS No. :86060-85-7 MDL No. :MFCD00037641
Formula : C23H14F5NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :LBSDTBJWUJIFBO-UHFFFAOYSA-N
M.W : 463.35 Pubchem ID :2733282
Synonyms :

Calculated chemistry of [ 86060-85-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.13
Num. rotatable bonds : 8
Num. H-bond acceptors : 9.0
Num. H-bond donors : 1.0
Molar Refractivity : 104.6
TPSA : 64.63 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.19
Log Po/w (XLOGP3) : 5.04
Log Po/w (WLOGP) : 6.93
Log Po/w (MLOGP) : 5.34
Log Po/w (SILICOS-IT) : 6.1
Consensus Log Po/w : 5.32

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.76
Solubility : 0.000799 mg/ml ; 0.00000172 mol/l
Class : Moderately soluble
Log S (Ali) : -6.14
Solubility : 0.000337 mg/ml ; 0.000000727 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.97
Solubility : 0.000000496 mg/ml ; 0.0000000011 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.77

Safety of [ 86060-85-7 ]

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 [ 86060-85-7 ]

* 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.

  • Downstream synthetic route of [ 86060-85-7 ]

[ 86060-85-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 29022-11-5 ]
  • [ 244633-31-6 ]
  • [ 86060-85-7 ]
  • 2
  • [ 29022-11-5 ]
  • [ 86060-85-7 ]
  • [ 86060-92-6 ]
  • [ 198561-07-8 ]
  • ((S)-2-{2-[(S)-2-((S)-2-Amino-pent-4-ynoylamino)-3-phenyl-propionylamino]-acetylamino}-3-phenyl-propionylamino)-acetic acid [ No CAS ]
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