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[ CAS No. 288251-85-4 ] {[proInfo.proName]}

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Chemical Structure| 288251-85-4
Chemical Structure| 288251-85-4
Structure of 288251-85-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 288251-85-4 ]

CAS No. :288251-85-4 MDL No. :MFCD23135819
Formula : C16H22N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MATLRBKMCBPXPB-UHFFFAOYSA-N
M.W : 302.37 Pubchem ID :22227872
Synonyms :

Calculated chemistry of [ 288251-85-4 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 92.76
TPSA : 82.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.75
Log Po/w (XLOGP3) : 1.74
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.99
Log Po/w (SILICOS-IT) : 0.99
Consensus Log Po/w : 1.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.539 mg/ml ; 0.00178 mol/l
Class : Soluble
Log S (Ali) : -3.09
Solubility : 0.245 mg/ml ; 0.000811 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.486 mg/ml ; 0.00161 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.57

Safety of [ 288251-85-4 ]

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 [ 288251-85-4 ]

* 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 [ 288251-85-4 ]
  • Downstream synthetic route of [ 288251-85-4 ]

[ 288251-85-4 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 288251-87-6 ]
  • [ 288251-85-4 ]
Reference: [1] Patent: WO2008/141976, 2008, A1, . Location in patent: Page/Page column 63; 64
[2] Patent: EP1176140, 2002, A1, . Location in patent: Page 57
  • 2
  • [ 17417-09-3 ]
  • [ 288251-85-4 ]
Reference: [1] Patent: WO2008/141976, 2008, A1,
  • 3
  • [ 57260-71-6 ]
  • [ 288251-85-4 ]
Reference: [1] Patent: WO2008/141976, 2008, A1,
  • 4
  • [ 16588-15-1 ]
  • [ 288251-85-4 ]
Reference: [1] Patent: EP1176140, 2002, A1,
  • 5
  • [ 288251-86-5 ]
  • [ 288251-85-4 ]
Reference: [1] Patent: EP1176140, 2002, A1,
  • 6
  • [ 16588-02-6 ]
  • [ 288251-85-4 ]
Reference: [1] Patent: EP1176140, 2002, A1,
  • 7
  • [ 2516-96-3 ]
  • [ 288251-85-4 ]
Reference: [1] Patent: EP1176140, 2002, A1,
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