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[ CAS No. 844501-00-4 ] {[proInfo.proName]}

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Chemical Structure| 844501-00-4
Chemical Structure| 844501-00-4
Structure of 844501-00-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 844501-00-4 ]

CAS No. :844501-00-4 MDL No. :MFCD09997795
Formula : C10H18BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :WHYUAGZAHLUISP-UHFFFAOYSA-N
M.W : 227.07 Pubchem ID :21931462
Synonyms :

Calculated chemistry of [ 844501-00-4 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.7
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 65.25
TPSA : 70.0 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) : -7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.26
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : -1.51
Consensus Log Po/w : -0.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.15
Solubility : 16.2 mg/ml ; 0.0712 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 11.6 mg/ml ; 0.0512 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.15
Solubility : 159.0 mg/ml ; 0.701 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.27

Safety of [ 844501-00-4 ]

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

Application In Synthesis of [ 844501-00-4 ]

* 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 [ 844501-00-4 ]
  • Downstream synthetic route of [ 844501-00-4 ]

[ 844501-00-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 375853-82-0 ]
  • [ 844501-00-4 ]
Reference: [1] Patent: WO2005/92863, 2005, A1, . Location in patent: Page/Page column 62
[2] Patent: WO2010/118159, 2010, A1, . Location in patent: Page/Page column 63; 65
[3] Journal of Medicinal Chemistry, 2016, vol. 59, # 10, p. 4913 - 4925
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