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[ CAS No. 859217-85-9 ] {[proInfo.proName]}

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Chemical Structure| 859217-85-9
Chemical Structure| 859217-85-9
Structure of 859217-85-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 859217-85-9 ]

CAS No. :859217-85-9 MDL No. :MFCD16659018
Formula : C16H29BO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XVMFBRCBEYKITB-UHFFFAOYSA-N
M.W : 264.21 Pubchem ID :23142059
Synonyms :

Calculated chemistry of [ 859217-85-9 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 82.86
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.52
Log Po/w (WLOGP) : 4.39
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 3.06
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.26
Solubility : 0.0145 mg/ml ; 0.000055 mol/l
Class : Moderately soluble
Log S (Ali) : -4.63
Solubility : 0.0062 mg/ml ; 0.0000235 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.43
Solubility : 0.00991 mg/ml ; 0.0000375 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.14

Safety of [ 859217-85-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 859217-85-9 ]

* 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.

  • Upstream synthesis route of [ 859217-85-9 ]
  • Downstream synthetic route of [ 859217-85-9 ]

[ 859217-85-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 86544-77-6 ]
  • [ 73183-34-3 ]
  • [ 859217-85-9 ]
Reference: [1] Patent: US2005/261291, 2005, A1, . Location in patent: Page/Page column 61
  • 2
  • [ 61676-62-8 ]
  • [ 42449-09-2 ]
  • [ 859217-85-9 ]
Reference: [1] Synthetic Communications, 2008, vol. 38, # 22, p. 3984 - 3995
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