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[ CAS No. 877399-31-0 ] {[proInfo.proName]}

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Chemical Structure| 877399-31-0
Chemical Structure| 877399-31-0
Structure of 877399-31-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 877399-31-0 ]

CAS No. :877399-31-0 MDL No. :MFCD18383284
Formula : C18H30BN3O4 Boiling Point : -
Linear Structure Formula :- InChI Key :DOHIZYSNAUZWCR-UHFFFAOYSA-N
M.W : 363.26 Pubchem ID :59599447
Synonyms :

Calculated chemistry of [ 877399-31-0 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.78
Num. rotatable bonds : 6
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 104.83
TPSA : 65.82 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) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 1.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.262 mg/ml ; 0.00072 mol/l
Class : Soluble
Log S (Ali) : -3.08
Solubility : 0.301 mg/ml ; 0.000829 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.229 mg/ml ; 0.00063 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.73

Safety of [ 877399-31-0 ]

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 [ 877399-31-0 ]

* 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 [ 877399-31-0 ]
  • Downstream synthetic route of [ 877399-31-0 ]

[ 877399-31-0 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 877399-37-6 ]
  • [ 73183-34-3 ]
  • [ 877399-31-0 ]
Reference: [1] Patent: US2006/46991, 2006, A1, . Location in patent: Page/Page column 56-57
[2] Patent: WO2006/21881, 2006, A2, . Location in patent: Page/Page column 61; 62
[3] Journal of Medicinal Chemistry, 2011, vol. 54, # 18, p. 6342 - 6363
  • 2
  • [ 269410-08-4 ]
  • [ 142253-57-4 ]
  • [ 877399-31-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 18, p. 6342 - 6363
  • 3
  • [ 142253-56-3 ]
  • [ 877399-31-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 18, p. 6342 - 6363
[2] Journal of Medicinal Chemistry, 2011, vol. 54, # 18, p. 6342 - 6363
  • 4
  • [ 142253-57-4 ]
  • [ 877399-31-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 18, p. 6342 - 6363
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