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[ CAS No. 114747-44-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 114747-44-3
Chemical Structure| 114747-44-3
Structure of 114747-44-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114747-44-3 ]

CAS No. :114747-44-3 MDL No. :MFCD00329019
Formula : C30H27N3O Boiling Point : -
Linear Structure Formula :- InChI Key :PITZBBWQUBGWTD-UHFFFAOYSA-N
M.W : 445.55 Pubchem ID :3104873
Synonyms :

Calculated chemistry of [ 114747-44-3 ]

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 22
Fraction Csp3 : 0.23
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 150.14
TPSA : 28.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.33
Log Po/w (XLOGP3) : 6.78
Log Po/w (WLOGP) : 5.61
Log Po/w (MLOGP) : 5.06
Log Po/w (SILICOS-IT) : 5.88
Consensus Log Po/w : 5.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.29
Solubility : 0.000023 mg/ml ; 0.0000000517 mol/l
Class : Poorly soluble
Log S (Ali) : -7.18
Solubility : 0.0000297 mg/ml ; 0.0000000666 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.73
Solubility : 0.0000000835 mg/ml ; 0.0000000002 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.31

Safety of [ 114747-44-3 ]

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

Application In Synthesis of [ 114747-44-3 ]

* 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 [ 114747-44-3 ]
  • Downstream synthetic route of [ 114747-44-3 ]

[ 114747-44-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 496-15-1 ]
  • [ 118-12-7 ]
  • [ 131-91-9 ]
  • [ 114747-44-3 ]
Reference: [1] Synthesis, 2010, # 20, p. 3418 - 3422
[2] Patent: US5446151, 1995, A,
  • 2
  • [ 496-15-1 ]
  • [ 118-12-7 ]
  • [ 1198-27-2 ]
  • [ 114747-44-3 ]
Reference: [1] Synthesis, 2005, # 11, p. 1876 - 1880
  • 3
  • [ 118-12-7 ]
  • [ 159256-79-8 ]
  • [ 114747-44-3 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 246, p. 17 - 24
[2] Tetrahedron, 2005, vol. 61, # 34, p. 8192 - 8198
  • 4
  • [ 496-15-1 ]
  • [ 114747-44-3 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 34, p. 8192 - 8198
[2] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 246, p. 17 - 24
[3] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 246, p. 17 - 24
  • 5
  • [ 5418-63-3 ]
  • [ 114747-44-3 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 34, p. 8192 - 8198
  • 6
  • [ 521-24-4 ]
  • [ 114747-44-3 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 246, p. 17 - 24
  • 7
  • [ 158896-38-9 ]
  • [ 114747-44-3 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 246, p. 17 - 24
  • 8
  • [ 131-91-9 ]
  • [ 114747-44-3 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 246, p. 17 - 24
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