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[ CAS No. 486422-68-8 ] {[proInfo.proName]}

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Chemical Structure| 486422-68-8
Chemical Structure| 486422-68-8
Structure of 486422-68-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 486422-68-8 ]

CAS No. :486422-68-8 MDL No. :MFCD06659844
Formula : C10H14BNO5S Boiling Point : -
Linear Structure Formula :- InChI Key :BRRALDPVXKGEEE-UHFFFAOYSA-N
M.W : 271.10 Pubchem ID :44119546
Synonyms :

Calculated chemistry of [ 486422-68-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 69.56
TPSA : 95.45 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -0.4
Log Po/w (WLOGP) : -0.91
Log Po/w (MLOGP) : -1.3
Log Po/w (SILICOS-IT) : -1.86
Consensus Log Po/w : -0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 13.1 mg/ml ; 0.0481 mol/l
Class : Very soluble
Log S (Ali) : -1.14
Solubility : 19.6 mg/ml ; 0.0723 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.4
Solubility : 10.8 mg/ml ; 0.0398 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.61

Safety of [ 486422-68-8 ]

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 [ 486422-68-8 ]

* 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 [ 486422-68-8 ]
  • Downstream synthetic route of [ 486422-68-8 ]

[ 486422-68-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 22950-14-7 ]
  • [ 5419-55-6 ]
  • [ 486422-68-8 ]
Reference: [1] Patent: US2006/258670, 2006, A1, . Location in patent: Page/Page column 4; 5
  • 2
  • [ 834-67-3 ]
  • [ 486422-68-8 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 3, p. 350 - 354
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 3880 - 3885
[3] Journal of Medicinal Chemistry, 2012, vol. 55, # 21, p. 9107 - 9119,13
  • 3
  • [ 98-58-8 ]
  • [ 486422-68-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 14, p. 3880 - 3885
[2] Journal of Medicinal Chemistry, 2012, vol. 55, # 21, p. 9107 - 9119,13
[3] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 3, p. 350 - 354
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