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[ CAS No. 2455-14-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 2455-14-3
Chemical Structure| 2455-14-3
Chemical Structure| 2455-14-3
Structure of 2455-14-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 2455-14-3 ]

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Product Details of [ 2455-14-3 ]

CAS No. :2455-14-3 MDL No. :MFCD00051798
Formula : C28H40O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GQIGHOCYKUBBOE-UHFFFAOYSA-N
M.W : 408.62 Pubchem ID :225283
Synonyms :

Calculated chemistry of [ 2455-14-3 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.57
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 129.47
TPSA : 34.14 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.09
Log Po/w (XLOGP3) : 7.93
Log Po/w (WLOGP) : 7.34
Log Po/w (MLOGP) : 5.07
Log Po/w (SILICOS-IT) : 7.25
Consensus Log Po/w : 6.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.11
Solubility : 0.0000321 mg/ml ; 0.0000000785 mol/l
Class : Poorly soluble
Log S (Ali) : -8.5
Solubility : 0.0000013 mg/ml ; 0.0000000032 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.72
Solubility : 0.0000775 mg/ml ; 0.00000019 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.98

Safety of [ 2455-14-3 ]

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

Application In Synthesis of [ 2455-14-3 ]

* 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 [ 2455-14-3 ]
  • Downstream synthetic route of [ 2455-14-3 ]

[ 2455-14-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 128-39-2 ]
  • [ 2455-14-3 ]
  • [ 6386-38-5 ]
Reference: [1] Journal of Chemical Research, Synopses, 1995, # 9, p. 366 - 367
  • 2
  • [ 128-39-2 ]
  • [ 292638-85-8 ]
  • [ 2455-14-3 ]
  • [ 6386-38-5 ]
Reference: [1] Journal of Chemical Research, Synopses, 1995, # 9, p. 366 - 367
[2] Journal of Chemical Research, Synopses, 1995, # 9, p. 366 - 367
  • 3
  • [ 128-39-2 ]
  • [ 719-22-2 ]
  • [ 2455-14-3 ]
  • [ 1139-52-2 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 3, p. 858 - 867
  • 4
  • [ 1144-36-1 ]
  • [ 719-22-2 ]
  • [ 2455-14-3 ]
  • [ 1139-52-2 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 6, p. 2006 - 2012
  • 5
  • [ 950-57-2 ]
  • [ 128-39-2 ]
  • [ 719-22-2 ]
  • [ 2455-14-3 ]
  • [ 40084-31-9 ]
  • [ 1139-52-2 ]
  • [ 489-01-0 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 6, p. 2006 - 2012
  • 6
  • [ 128-39-2 ]
  • [ 2455-14-3 ]
  • [ 728-40-5 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1991, vol. 40, # 10, p. 2088 - 2090[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1991, # 10, p. 2381 - 2383
[3] European Journal of Organic Chemistry, 2005, # 14, p. 3052 - 3059
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