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[ CAS No. 623586-00-5 ]

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3d Animation Molecule Structure of 623586-00-5
Chemical Structure| 623586-00-5
Chemical Structure| 623586-00-5
Structure of 623586-00-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 623586-00-5 ]

CAS No. :623586-00-5 MDL No. :MFCD08276257
Formula : C13H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JRPIQMPFKMFAOX-LLVKDONJSA-N
M.W :234.29 g/mol Pubchem ID :40424842
Synonyms :

Calculated chemistry of [ 623586-00-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 73.34
TPSA : 41.57 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) : -6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.79
Log Po/w (XLOGP3) : 1.4
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.58 mg/ml ; 0.00673 mol/l
Class : Soluble
Log S (Ali) : -1.88
Solubility : 3.11 mg/ml ; 0.0133 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.165 mg/ml ; 0.000705 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 623586-00-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 623586-00-5 ]

* 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 [ 623586-00-5 ]
  • Downstream synthetic route of [ 623586-00-5 ]

[ 623586-00-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 75336-86-6 ]
  • [ 501-53-1 ]
  • [ 623586-00-5 ]
Reference: [1] Patent: US2006/84640, 2006, A1, . Location in patent: Page/Page column 15
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