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[ CAS No. 188975-15-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 188975-15-7
Chemical Structure| 188975-15-7
Structure of 188975-15-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 188975-15-7 ]

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Product Details of [ 188975-15-7 ]

CAS No. :188975-15-7 MDL No. :MFCD15071912
Formula : C16H23FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JYTFREFXHAFMQV-UHFFFAOYSA-N
M.W : 294.36 Pubchem ID :53981770
Synonyms :

Calculated chemistry of [ 188975-15-7 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.56
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 85.44
TPSA : 55.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.18
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.48
Consensus Log Po/w : 2.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.129 mg/ml ; 0.000439 mol/l
Class : Soluble
Log S (Ali) : -3.59
Solubility : 0.0752 mg/ml ; 0.000256 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.7
Solubility : 0.0583 mg/ml ; 0.000198 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.34

Safety of [ 188975-15-7 ]

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 [ 188975-15-7 ]

* 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 [ 188975-15-7 ]
  • Downstream synthetic route of [ 188975-15-7 ]

[ 188975-15-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1373420-25-7 ]
  • [ 188975-15-7 ]
Reference: [1] Patent: WO2014/26242, 2014, A1, . Location in patent: Page/Page column 98; 99
  • 2
  • [ 375853-82-0 ]
  • [ 188975-15-7 ]
Reference: [1] Patent: WO2014/26242, 2014, A1,
  • 3
  • [ 185331-69-5 ]
  • [ 188975-15-7 ]
Reference: [1] Patent: WO2014/26242, 2014, A1,
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