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[ CAS No. 142880-36-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 142880-36-2
Chemical Structure| 142880-36-2
Structure of 142880-36-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 142880-36-2 ]

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Product Details of [ 142880-36-2 ]

CAS No. :142880-36-2 MDL No. :MFCD00917040
Formula : C20H28N4O4 Boiling Point : -
Linear Structure Formula :- InChI Key :NITYDPDXAAFEIT-DYVFJYSZSA-N
M.W : 388.46 Pubchem ID :132519
Synonyms :
GM6001;Galardin

Calculated chemistry of [ 142880-36-2 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.45
Num. rotatable bonds : 12
Num. H-bond acceptors : 4.0
Num. H-bond donors : 5.0
Molar Refractivity : 105.88
TPSA : 123.32 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 0.9
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 0.65
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.26
Solubility : 2.13 mg/ml ; 0.00548 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.327 mg/ml ; 0.000842 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.16
Solubility : 0.00267 mg/ml ; 0.00000687 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.7

Safety of [ 142880-36-2 ]

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 [ 142880-36-2 ]

* 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 [ 142880-36-2 ]
  • Downstream synthetic route of [ 142880-36-2 ]

[ 142880-36-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 171347-80-1 ]
  • [ 142880-36-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 8, p. 1209 - 1217
  • 2
  • [ 53708-63-7 ]
  • [ 142880-36-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 8, p. 1209 - 1217
  • 3
  • [ 18908-20-8 ]
  • [ 142880-36-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 2, p. 199 - 223
  • 4
  • [ 142880-34-0 ]
  • [ 142880-36-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 2, p. 199 - 223
  • 5
  • [ 122900-21-4 ]
  • [ 142880-36-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 2, p. 199 - 223
  • 6
  • [ 13139-14-5 ]
  • [ 142880-36-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 2, p. 199 - 223
  • 7
  • [ 132631-36-8 ]
  • [ 142880-36-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 2, p. 199 - 223
  • 8
  • [ 14035-83-7 ]
  • [ 142880-36-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 2, p. 199 - 223
  • 9
  • [ 162678-79-7 ]
  • [ 142880-36-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 2, p. 199 - 223
  • 10
  • [ 171347-91-4 ]
  • [ 142880-36-2 ]
Reference: [1] Journal of Medicinal Chemistry, 1998, vol. 41, # 2, p. 199 - 223
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