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[ CAS No. 320-47-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 320-47-8
Chemical Structure| 320-47-8
Chemical Structure| 320-47-8
Structure of 320-47-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 320-47-8 ]

CAS No. :320-47-8 MDL No. :MFCD01075729
Formula : C8H3F3N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :AGKQJEFSEQHGTA-UHFFFAOYSA-N
M.W : 216.12 Pubchem ID :2775783
Synonyms :

Calculated chemistry of [ 320-47-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.98
TPSA : 69.61 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) : -5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 3.64
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.324 mg/ml ; 0.0015 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0764 mg/ml ; 0.000354 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.377 mg/ml ; 0.00175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 320-47-8 ]

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 [ 320-47-8 ]

* 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 [ 320-47-8 ]
  • Downstream synthetic route of [ 320-47-8 ]

[ 320-47-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 320-47-8 ]
  • [ 320-37-6 ]
Reference: [1] Patent: WO2004/13115, 2004, A2, . Location in patent: Page/Page column 22-23

  • 2
  • [ 320-47-8 ]
  • [ 393-06-6 ]
Reference:
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