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[ CAS No. 25892-09-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 25892-09-5
Chemical Structure| 25892-09-5
Chemical Structure| 25892-09-5
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Product Details of [ 25892-09-5 ]

CAS No. :25892-09-5 MDL No. :MFCD11110684
Formula : C6H4F2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NNPVREQNMNPOAK-UHFFFAOYSA-N
M.W : 174.11 Pubchem ID :21760272
Synonyms :

Calculated chemistry of [ 25892-09-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.58
TPSA : 71.84 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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.94
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : -0.14
Consensus Log Po/w : 1.1

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.65 mg/ml ; 0.00947 mol/l
Class : Soluble
Log S (Ali) : -2.38
Solubility : 0.73 mg/ml ; 0.00419 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.97
Solubility : 1.85 mg/ml ; 0.0106 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.12

Safety of [ 25892-09-5 ]

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

Application In Synthesis of [ 25892-09-5 ]

* 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 [ 25892-09-5 ]
  • Downstream synthetic route of [ 25892-09-5 ]

[ 25892-09-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 446-35-5 ]
  • [ 25892-09-5 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 33, p. 11622 - 11628
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