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[ CAS No. 381684-96-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 381684-96-4
Chemical Structure| 381684-96-4
Chemical Structure| 381684-96-4
Structure of 381684-96-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 381684-96-4 ]

CAS No. :381684-96-4 MDL No. :MFCD02093924
Formula : C12H8FNO Boiling Point : -
Linear Structure Formula :- InChI Key :LGBCBWOHFSIXOW-UHFFFAOYSA-N
M.W : 201.20 Pubchem ID :9877671
Synonyms :

Calculated chemistry of [ 381684-96-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 55.02
TPSA : 29.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.83
Solubility : 0.296 mg/ml ; 0.00147 mol/l
Class : Soluble
Log S (Ali) : -2.3
Solubility : 1.01 mg/ml ; 0.00504 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.78
Solubility : 0.00338 mg/ml ; 0.0000168 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 381684-96-4 ]

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

Application In Synthesis of [ 381684-96-4 ]

* 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 [ 381684-96-4 ]

[ 381684-96-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 222551-22-6 ]
  • [ 381684-96-4 ]
Reference: [1] Patent: US2004/19044, 2004, A1, . Location in patent: Page/Page column 8-9
  • 2
  • [ 113118-81-3 ]
  • [ 1765-93-1 ]
  • [ 381684-96-4 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2012, vol. 67, # 1, p. 75 - 84
[2] Patent: US2014/296528, 2014, A1, . Location in patent: Sheet 4
  • 3
  • [ 364064-17-5 ]
  • [ 381684-96-4 ]
Reference: [1] Patent: WO2005/123682, 2005, A1, . Location in patent: Page/Page column 8
  • 4
  • [ 364064-17-5 ]
  • [ 381684-96-4 ]
  • [ 85589-65-7 ]
Reference: [1] Patent: WO2005/123682, 2005, A1, . Location in patent: Page/Page column 5-6
[2] Patent: WO2005/123682, 2005, A1, . Location in patent: Page/Page column 5-6
  • 5
  • [ 1048511-59-6 ]
  • [ 381684-96-4 ]
Reference: [1] Patent: WO2004/94383, 2004, A1, . Location in patent: Page/Page column 10; 11
  • 6
  • [ 500-22-1 ]
  • [ 381684-96-4 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 2012, vol. 67, # 1, p. 75 - 84
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