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[ CAS No. 171364-78-6 ] {[proInfo.proName]}

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Chemical Structure| 171364-78-6
Chemical Structure| 171364-78-6
Structure of 171364-78-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 171364-78-6 ]

CAS No. :171364-78-6 MDL No. :MFCD05663854
Formula : C14H22BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DGMLJJIUOFKPKB-UHFFFAOYSA-N
M.W :247.14 Pubchem ID :2758659
Synonyms :

Calculated chemistry of [ 171364-78-6 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.57
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 77.12
TPSA : 21.7 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.03
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 1.47
Consensus Log Po/w : 1.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.4
Solubility : 0.0993 mg/ml ; 0.000402 mol/l
Class : Soluble
Log S (Ali) : -3.15
Solubility : 0.175 mg/ml ; 0.000706 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.11
Solubility : 0.0191 mg/ml ; 0.0000771 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.96

Safety of [ 171364-78-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280 UN#:N/A
Hazard Statements:H317 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 171364-78-6 ]

* 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 [ 171364-78-6 ]
  • Downstream synthetic route of [ 171364-78-6 ]

[ 171364-78-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 171364-78-6 ]
  • [ 476004-80-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 9, p. 2780 - 2783[2] Angew. Chem., 2015, vol. 127, # 9, p. 2820 - 2824,5
  • 2
  • [ 171364-78-6 ]
  • [ 476004-80-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 9, p. 2780 - 2783[2] Angew. Chem., 2015, vol. 127, # 9, p. 2820 - 2824,5
  • 3
  • [ 171364-78-6 ]
  • [ 476004-80-5 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 9, p. 2780 - 2783[2] Angew. Chem., 2015, vol. 127, # 9, p. 2820 - 2824,5
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