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[ CAS No. 319-91-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 319-91-5
Chemical Structure| 319-91-5
Chemical Structure| 319-91-5
Structure of 319-91-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 319-91-5 ]

CAS No. :319-91-5 MDL No. :MFCD22683873
Formula : C10H13F Boiling Point : -
Linear Structure Formula :- InChI Key :WGOOHIBXEKJTGZ-UHFFFAOYSA-N
M.W : 152.21 Pubchem ID :263670
Synonyms :

Calculated chemistry of [ 319-91-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.26
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.58
Log Po/w (XLOGP3) : 3.48
Log Po/w (WLOGP) : 3.48
Log Po/w (MLOGP) : 3.98
Log Po/w (SILICOS-IT) : 4.12
Consensus Log Po/w : 3.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.38
Solubility : 0.0635 mg/ml ; 0.000417 mol/l
Class : Soluble
Log S (Ali) : -3.16
Solubility : 0.105 mg/ml ; 0.000688 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.21
Solubility : 0.00943 mg/ml ; 0.0000619 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 319-91-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 319-91-5 ]

* 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.

  • Downstream synthetic route of [ 319-91-5 ]
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