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[ CAS No. 847925-91-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 847925-91-1
Chemical Structure| 847925-91-1
Structure of 847925-91-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 847925-91-1 ]

CAS No. :847925-91-1 MDL No. :MFCD18384976
Formula : C22H20F5N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :OJPLJFIFUQPSJR-INIZCTEOSA-N
M.W : 469.40 Pubchem ID :49867930
Synonyms :
RG-4733

Calculated chemistry of [ 847925-91-1 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.32
Num. rotatable bonds : 8
Num. H-bond acceptors : 8.0
Num. H-bond donors : 3.0
Molar Refractivity : 111.7
TPSA : 87.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.67
Log Po/w (XLOGP3) : 4.56
Log Po/w (WLOGP) : 5.01
Log Po/w (MLOGP) : 2.32
Log Po/w (SILICOS-IT) : 3.98
Consensus Log Po/w : 3.71

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.36
Solubility : 0.00203 mg/ml ; 0.00000432 mol/l
Class : Moderately soluble
Log S (Ali) : -6.12
Solubility : 0.000359 mg/ml ; 0.000000765 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.75
Solubility : 0.00000829 mg/ml ; 0.0000000177 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.88

Safety of [ 847925-91-1 ]

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 [ 847925-91-1 ]

* 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 [ 847925-91-1 ]
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