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[ CAS No. 127199-44-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 127199-44-4
Chemical Structure| 127199-44-4
Structure of 127199-44-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 127199-44-4 ]

CAS No. :127199-44-4 MDL No. :MFCD11519122
Formula : C11H20N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :CGEBPOMWRHSMLI-QMMMGPOBSA-N
M.W : 212.29 Pubchem ID :10104620
Synonyms :

Calculated chemistry of [ 127199-44-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.73
TPSA : 50.36 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) : -6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 0.94
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 1.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.48
Solubility : 6.96 mg/ml ; 0.0328 mol/l
Class : Very soluble
Log S (Ali) : -1.58
Solubility : 5.53 mg/ml ; 0.026 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.31
Solubility : 1.04 mg/ml ; 0.00492 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.21

Safety of [ 127199-44-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 127199-44-4 ]

* 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 [ 127199-44-4 ]
  • Downstream synthetic route of [ 127199-44-4 ]

[ 127199-44-4 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 127199-43-3 ]
  • [ 127199-44-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 20, p. 3344 - 3352
  • 2
  • [ 58632-95-4 ]
  • [ 127199-44-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 20, p. 3344 - 3352
  • 3
  • [ 127199-40-0 ]
  • [ 127199-44-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 20, p. 3344 - 3352
  • 4
  • [ 127199-39-7 ]
  • [ 127199-44-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1994, vol. 37, # 20, p. 3344 - 3352
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