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[ CAS No. 168828-81-7 ] {[proInfo.proName]}

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Chemical Structure| 168828-81-7
Chemical Structure| 168828-81-7
Structure of 168828-81-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 168828-81-7 ]

CAS No. :168828-81-7 MDL No. :MFCD06658240
Formula : C18H19FN2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XKGUZGHMWUIYDR-UHFFFAOYSA-N
M.W : 330.35 Pubchem ID :5306150
Synonyms :

Calculated chemistry of [ 168828-81-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.28
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 92.4
TPSA : 50.8 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.25
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 3.11
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.87
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0727 mg/ml ; 0.00022 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.0878 mg/ml ; 0.000266 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.5
Solubility : 0.00105 mg/ml ; 0.00000318 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.76

Safety of [ 168828-81-7 ]

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

Application In Synthesis of [ 168828-81-7 ]

* 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 [ 168828-81-7 ]
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