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[ CAS No. 833486-94-5 ] {[proInfo.proName]}

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Chemical Structure| 833486-94-5
Chemical Structure| 833486-94-5
Structure of 833486-94-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 833486-94-5 ]

CAS No. :833486-94-5 MDL No. :MFCD06795680
Formula : C12H17BN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :QOYJKGGBFKVKDP-UHFFFAOYSA-N
M.W : 264.09 Pubchem ID :16217914
Synonyms :

Calculated chemistry of [ 833486-94-5 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 76.14
TPSA : 90.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 1.48
Log Po/w (MLOGP) : 0.1
Log Po/w (SILICOS-IT) : -1.05
Consensus Log Po/w : 0.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.22
Solubility : 0.158 mg/ml ; 0.000598 mol/l
Class : Soluble
Log S (Ali) : -4.16
Solubility : 0.0184 mg/ml ; 0.0000698 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.02
Solubility : 0.252 mg/ml ; 0.000955 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.14

Safety of [ 833486-94-5 ]

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 [ 833486-94-5 ]

* 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 [ 833486-94-5 ]
  • Downstream synthetic route of [ 833486-94-5 ]

[ 833486-94-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 833486-94-5 ]
  • [ 710348-69-9 ]
Reference: [1] Patent: WO2016/176457, 2016, A1,
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