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[ CAS No. 143651-26-7 ] {[proInfo.proName]}

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Chemical Structure| 143651-26-7
Chemical Structure| 143651-26-7
Structure of 143651-26-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 143651-26-7 ]

CAS No. :143651-26-7 MDL No. :MFCD09750938
Formula : C17H27BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JFESOTHKCUMHGA-UHFFFAOYSA-N
M.W : 274.21 Pubchem ID :3696091
Synonyms :

Calculated chemistry of [ 143651-26-7 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.65
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 87.19
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
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) : -3.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 5.78
Log Po/w (WLOGP) : 3.22
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.01
Solubility : 0.0027 mg/ml ; 0.00000983 mol/l
Class : Moderately soluble
Log S (Ali) : -6.4
Solubility : 0.000109 mg/ml ; 0.000000399 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -4.5
Solubility : 0.00867 mg/ml ; 0.0000316 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.18

Safety of [ 143651-26-7 ]

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 [ 143651-26-7 ]

* 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.

  • Upstream synthesis route of [ 143651-26-7 ]
  • Downstream synthetic route of [ 143651-26-7 ]

[ 143651-26-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 79832-89-6 ]
  • [ 143651-26-7 ]
Reference: [1] Journal of the American Chemical Society, 2007, vol. 129, # 27, p. 8519 - 8527
  • 2
  • [ 121-43-7 ]
  • [ 79832-89-6 ]
  • [ 143651-26-7 ]
Reference: [1] Macromolecules, 2014, vol. 47, # 9, p. 2784 - 2795
[2] Journal of the American Chemical Society, 2007, vol. 129, # 27, p. 8519 - 8527
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