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[ CAS No. 15898-47-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15898-47-2
Chemical Structure| 15898-47-2
Structure of 15898-47-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 15898-47-2 ]

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Product Details of [ 15898-47-2 ]

CAS No. :15898-47-2 MDL No. :MFCD00031671
Formula : C20H17BrNP Boiling Point : -
Linear Structure Formula :- InChI Key :QBGFELJINDMTMH-UHFFFAOYSA-M
M.W : 382.23 Pubchem ID :11811037
Synonyms :

Calculated chemistry of [ 15898-47-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.05
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.5
TPSA : 37.38 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : -1.34
Log Po/w (XLOGP3) : 5.38
Log Po/w (WLOGP) : 0.51
Log Po/w (MLOGP) : 4.81
Log Po/w (SILICOS-IT) : 4.6
Consensus Log Po/w : 2.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.91
Solubility : 0.000466 mg/ml ; 0.00000122 mol/l
Class : Moderately soluble
Log S (Ali) : -5.92
Solubility : 0.000461 mg/ml ; 0.00000121 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.02
Solubility : 0.00000362 mg/ml ; 0.0000000095 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.43

Safety of [ 15898-47-2 ]

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 [ 15898-47-2 ]

* 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 [ 15898-47-2 ]
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