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[ CAS No. 92118-84-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 92118-84-8
Chemical Structure| 92118-84-8
Structure of 92118-84-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 92118-84-8 ]

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Product Details of [ 92118-84-8 ]

CAS No. :92118-84-8 MDL No. :MFCD11053367
Formula : C25H28FNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JHWDKPIJNPJWBS-UHFFFAOYSA-N
M.W : 393.49 Pubchem ID :13955175
Synonyms :

Calculated chemistry of [ 92118-84-8 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.44
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 113.44
TPSA : 50.09 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -2.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.69
Log Po/w (XLOGP3) : 8.1
Log Po/w (WLOGP) : 7.19
Log Po/w (MLOGP) : 5.22
Log Po/w (SILICOS-IT) : 6.74
Consensus Log Po/w : 6.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.16
Solubility : 0.0000272 mg/ml ; 0.000000069 mol/l
Class : Poorly soluble
Log S (Ali) : -9.01
Solubility : 0.000000386 mg/ml ; 0.000000001 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.11
Solubility : 0.00000307 mg/ml ; 0.0000000078 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.87

Safety of [ 92118-84-8 ]

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

Application In Synthesis of [ 92118-84-8 ]

* 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 [ 92118-84-8 ]

[ 92118-84-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 82380-18-5 ]
  • [ 66227-34-7 ]
  • [ 92118-84-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1990, vol. 26, # 10.2, p. 1880 - 1882[2] Zhurnal Organicheskoi Khimii, 1990, vol. 26, # 10, p. 2178 - 2181
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