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[ CAS No. 672-42-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 672-42-4
Chemical Structure| 672-42-4
Chemical Structure| 672-42-4
Structure of 672-42-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 672-42-4 ]

CAS No. :672-42-4 MDL No. :MFCD08436606
Formula : C5H4F3N3 Boiling Point : -
Linear Structure Formula :- InChI Key :XJHPDOAHPIXTPH-UHFFFAOYSA-N
M.W : 163.10 Pubchem ID :244056
Synonyms :

Calculated chemistry of [ 672-42-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.44
TPSA : 51.8 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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 0.77
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.25
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 3.46 mg/ml ; 0.0212 mol/l
Class : Very soluble
Log S (Ali) : -1.44
Solubility : 5.95 mg/ml ; 0.0365 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.1 mg/ml ; 0.00676 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 672-42-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 672-42-4 ]

* 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.

  • Downstream synthetic route of [ 672-42-4 ]
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