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[ CAS No. 925890-13-7 ] {[proInfo.proName]}

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Chemical Structure| 925890-13-7
Chemical Structure| 925890-13-7
Structure of 925890-13-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 925890-13-7 ]

CAS No. :925890-13-7 MDL No. :MFCD09025341
Formula : C7H4F3NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZSOYSDLZDZGEFC-UHFFFAOYSA-N
M.W : 207.11 Pubchem ID :26596869
Synonyms :

Calculated chemistry of [ 925890-13-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.63
TPSA : 55.05 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) : -6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 2.02
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.542 mg/ml ; 0.00262 mol/l
Class : Soluble
Log S (Ali) : -2.8
Solubility : 0.326 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.75
Solubility : 0.368 mg/ml ; 0.00178 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.15

Safety of [ 925890-13-7 ]

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 [ 925890-13-7 ]

* 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 [ 925890-13-7 ]
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