Alternatived Products of [ 2450-53-5 ]
Product Details of [ 2450-53-5 ]
CAS No. : 2450-53-5
MDL No. : MFCD00951290
Formula :
C26 H26 O12
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
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 ]