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[ CAS No. 1188265-31-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1188265-31-7
Chemical Structure| 1188265-31-7
Chemical Structure| 1188265-31-7
Structure of 1188265-31-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1188265-31-7 ]

CAS No. :1188265-31-7 MDL No. :MFCD10565954
Formula : C11H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :DXHPWDBZWRHQRX-UHFFFAOYSA-N
M.W : 229.27 Pubchem ID :57363786
Synonyms :

Calculated chemistry of [ 1188265-31-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 62.68
TPSA : 55.84 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) : -7.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 0.55
Log Po/w (WLOGP) : 0.83
Log Po/w (MLOGP) : 0.22
Log Po/w (SILICOS-IT) : 0.8
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.34
Solubility : 10.4 mg/ml ; 0.0453 mol/l
Class : Very soluble
Log S (Ali) : -1.29
Solubility : 11.6 mg/ml ; 0.0507 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.3
Solubility : 11.5 mg/ml ; 0.0504 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.92

Safety of [ 1188265-31-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1188265-31-7 ]

* 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 [ 1188265-31-7 ]
  • Downstream synthetic route of [ 1188265-31-7 ]

[ 1188265-31-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 942945-28-0 ]
  • [ 24424-99-5 ]
  • [ 1188265-31-7 ]
Reference: [1] Patent: WO2012/80735, 2012, A1, . Location in patent: Page/Page column 9; 32; 33
  • 2
  • [ 79099-07-3 ]
  • [ 1188265-31-7 ]
Reference: [1] Patent: WO2012/80735, 2012, A1,
  • 3
  • [ 841286-80-4 ]
  • [ 1188265-31-7 ]
Reference: [1] Patent: WO2012/80735, 2012, A1,
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