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[ CAS No. 161622-05-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 161622-05-5
Chemical Structure| 161622-05-5
Chemical Structure| 161622-05-5
Structure of 161622-05-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 161622-05-5 ]

CAS No. :161622-05-5 MDL No. :MFCD00061293
Formula : C8H4F4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NSGKIIGVPBTOBF-UHFFFAOYSA-N
M.W :208.11 Pubchem ID :519222
Synonyms :

Calculated chemistry of [ 161622-05-5 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.36
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 4.12
Log Po/w (MLOGP) : 3.09
Log Po/w (SILICOS-IT) : 2.69
Consensus Log Po/w : 2.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.296 mg/ml ; 0.00142 mol/l
Class : Soluble
Log S (Ali) : -2.86
Solubility : 0.29 mg/ml ; 0.00139 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.94
Solubility : 0.237 mg/ml ; 0.00114 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 161622-05-5 ]

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 [ 161622-05-5 ]

* 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 [ 161622-05-5 ]
  • Downstream synthetic route of [ 161622-05-5 ]

[ 161622-05-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 161622-05-5 ]
  • [ 328-69-8 ]
Reference: [1] Patent: WO2015/130957, 2015, A1,
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