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[ CAS No. 133116-83-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 133116-83-3
Chemical Structure| 133116-83-3
Chemical Structure| 133116-83-3
Structure of 133116-83-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 133116-83-3 ]

CAS No. :133116-83-3 MDL No. :MFCD00061153
Formula : C8H3F4N Boiling Point : -
Linear Structure Formula :- InChI Key :OGQYJDHTHFAPRN-UHFFFAOYSA-N
M.W : 189.11 Pubchem ID :145613
Synonyms :

Calculated chemistry of [ 133116-83-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.12
TPSA : 23.79 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) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.63
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 3.01

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.215 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -2.78
Solubility : 0.314 mg/ml ; 0.00166 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0422 mg/ml ; 0.000223 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 133116-83-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 133116-83-3 ]

* 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 [ 133116-83-3 ]
  • Downstream synthetic route of [ 133116-83-3 ]

[ 133116-83-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 79544-29-9 ]
  • [ 133116-83-3 ]
Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 9, p. 2689 - 2697
  • 2
  • [ 133116-83-3 ]
  • [ 239087-06-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2008, vol. 51, # 23, p. 7478 - 7485
[2] Patent: WO2005/7164, 2005, A1, . Location in patent: Page 25-26
[3] Patent: WO2005/7165, 2005, A1, . Location in patent: Page 26
[4] Patent: WO2005/7633, 2005, A1, . Location in patent: Page 37
[5] Patent: WO2005/113516, 2005, A1, . Location in patent: Page/Page column 21
  • 3
  • [ 133116-83-3 ]
  • [ 830346-46-8 ]
Reference: [1] Patent: WO2005/113516, 2005, A1,
  • 4
  • [ 133116-83-3 ]
  • [ 830346-47-9 ]
Reference: [1] Patent: WO2005/113516, 2005, A1,
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