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[ CAS No. 1228585-88-3 ] {[proInfo.proName]}

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Chemical Structure| 1228585-88-3
Chemical Structure| 1228585-88-3
Structure of 1228585-88-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1228585-88-3 ]

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Product Details of [ 1228585-88-3 ]

CAS No. :1228585-88-3 MDL No. :MFCD25372045
Formula : C22H30N6O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VFOKSTCIRGDTBR-UHFFFAOYSA-N
M.W : 410.51 Pubchem ID :46241268
Synonyms :
GS-9620

Calculated chemistry of [ 1228585-88-3 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.5
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 128.2
TPSA : 96.61 Ų

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 3.61
Log Po/w (XLOGP3) : 2.67
Log Po/w (WLOGP) : 1.16
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 2.5
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.84
Solubility : 0.06 mg/ml ; 0.000146 mol/l
Class : Soluble
Log S (Ali) : -4.35
Solubility : 0.0183 mg/ml ; 0.0000446 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.15
Solubility : 0.000292 mg/ml ; 0.000000711 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.69

Safety of [ 1228585-88-3 ]

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 [ 1228585-88-3 ]

* 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 [ 1228585-88-3 ]
  • Downstream synthetic route of [ 1228585-88-3 ]

[ 1228585-88-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1228588-13-3 ]
  • [ 1228585-88-3 ]
Reference: [1] Patent: WO2013/40492, 2013, A2, . Location in patent: Page/Page column 96
[2] Journal of Medicinal Chemistry, 2013, vol. 56, # 18, p. 7324 - 7333
[3] Patent: US2013/273005, 2013, A1, . Location in patent: Paragraph 0363; 0364
  • 2
  • [ 1228587-58-3 ]
  • [ 1228585-88-3 ]
Reference: [1] Patent: US2013/273005, 2013, A1,
[2] Patent: WO2013/40492, 2013, A2,
  • 3
  • [ 91271-78-2 ]
  • [ 1228585-88-3 ]
Reference: [1] Patent: US2013/273005, 2013, A1,
[2] Patent: WO2013/40492, 2013, A2,
  • 4
  • [ 1228587-56-1 ]
  • [ 1228585-88-3 ]
Reference: [1] Patent: US2013/273005, 2013, A1,
[2] Patent: WO2013/40492, 2013, A2,
  • 5
  • [ 1228588-18-8 ]
  • [ 1228585-88-3 ]
Reference: [1] Patent: US2013/273005, 2013, A1,
[2] Patent: WO2013/40492, 2013, A2,
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