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[ CAS No. 2450-53-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2450-53-5
Chemical Structure| 2450-53-5
Structure of 2450-53-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2450-53-5 ]

CAS No. :2450-53-5 MDL No. :MFCD00951290
Formula : C26H26O12 Boiling Point : -
Linear Structure Formula :- InChI Key :KRZBCHWVBQOTNZ-RDJMKVHDSA-N
M.W : 530.48 Pubchem ID :6474310
Synonyms :
3,5-Dicaffeoylquinic acid;3,5-CQA;3,5-DCQA

Calculated chemistry of [ 2450-53-5 ]

Physicochemical Properties

Num. heavy atoms : 38
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.27
Num. rotatable bonds : 9
Num. H-bond acceptors : 12.0
Num. H-bond donors : 7.0
Molar Refractivity : 131.74
TPSA : 211.28 Ų

Pharmacokinetics

GI absorption : Low
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) : -8.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.2
Log Po/w (MLOGP) : -0.15
Log Po/w (SILICOS-IT) : 1.21
Consensus Log Po/w : 1.16

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 3.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0756 mg/ml ; 0.000143 mol/l
Class : Soluble
Log S (Ali) : -5.76
Solubility : 0.000916 mg/ml ; 0.00000173 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.75
Solubility : 9.35 mg/ml ; 0.0176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.93

Safety of [ 2450-53-5 ]

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 [ 2450-53-5 ]

* 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 [ 2450-53-5 ]

[ 2450-53-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1049703-62-9 ]
  • [ 331-39-5 ]
  • [ 77-95-2 ]
  • [ 2450-53-5 ]
Reference: [1] Agricultural and Biological Chemistry, 1985, vol. 49, # 8, p. 2467 - 2470
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