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[ CAS No. 2016-57-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2016-57-1
Chemical Structure| 2016-57-1
Chemical Structure| 2016-57-1
Structure of 2016-57-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2016-57-1 ]

CAS No. :2016-57-1 MDL No. :MFCD00008149
Formula : C10H23N Boiling Point : -
Linear Structure Formula :- InChI Key :MHZGKXUYDGKKIU-UHFFFAOYSA-N
M.W : 157.30 Pubchem ID :8916
Synonyms :

Calculated chemistry of [ 2016-57-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 8
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.89
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.97
Log Po/w (XLOGP3) : -0.03
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 2.33

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.27
Solubility : 84.8 mg/ml ; 0.539 mol/l
Class : Very soluble
Log S (Ali) : -0.07
Solubility : 135.0 mg/ml ; 0.858 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.54
Solubility : 0.0456 mg/ml ; 0.00029 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.43

Safety of [ 2016-57-1 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P273-P280-P301+P310-P305+P351+P338-P310 UN#:2922
Hazard Statements:H301+H311-H314-H400 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2016-57-1 ]

* 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 [ 2016-57-1 ]
  • Downstream synthetic route of [ 2016-57-1 ]

[ 2016-57-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2016-57-1 ]
  • [ 106418-67-1 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 15, p. 5313 - 5316
  • 2
  • [ 2016-57-1 ]
  • [ 239088-22-3 ]
Reference: [1] Patent: WO2011/5959, 2011, A1,
[2] Patent: WO2011/5959, 2011, A1,
[3] Patent: WO2011/5959, 2011, A1,
[4] Patent: WO2011/5959, 2011, A1,
[5] Patent: WO2011/5959, 2011, A1,
[6] Patent: WO2011/5959, 2011, A1,
[7] Patent: WO2011/5959, 2011, A1,
[8] Patent: WO2011/5959, 2011, A1,
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