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[ CAS No. 137529-40-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 137529-40-9
Chemical Structure| 137529-40-9
Structure of 137529-40-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 137529-40-9 ]

CAS No. :137529-40-9 MDL No. :MFCD12911826
Formula : C26H31F3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZLIZIVXWHBEWMW-UHFFFAOYSA-N
M.W : 400.52 Pubchem ID :19702567
Synonyms :

Calculated chemistry of [ 137529-40-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.54
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 114.98
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.88
Log Po/w (XLOGP3) : 9.63
Log Po/w (WLOGP) : 9.52
Log Po/w (MLOGP) : 7.85
Log Po/w (SILICOS-IT) : 8.16
Consensus Log Po/w : 8.01

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -8.43
Solubility : 0.00000148 mg/ml ; 0.0000000037 mol/l
Class : Poorly soluble
Log S (Ali) : -9.54
Solubility : 0.000000114 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.88
Solubility : 0.000000532 mg/ml ; 0.0000000013 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.18

Safety of [ 137529-40-9 ]

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 [ 137529-40-9 ]

* 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 [ 137529-40-9 ]
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