Alternatived Products of [ 905-99-7 ]
Product Details of [ 905-99-7 ]
CAS No. : 905-99-7
MDL No. : MFCD10566638
Formula :
C16 H18 O9
Boiling Point :
-
Linear Structure Formula : -
InChI Key : GYFFKZTYYAFCTR-AVXJPILUSA-N
M.W :
354.31
Pubchem ID : 9798666
Synonyms :
4-Caffeoylquinic acid;4-O-Caffeoylquinic acid
Chemical Name : (1alpha,3R,4alpha,5R)-4-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3,5-trihydroxycyclohexanecarboxylic acid
Calculated chemistry of [ 905-99-7 ]
Physicochemical Properties
Num. heavy atoms :
25
Num. arom. heavy atoms :
6
Fraction Csp3 :
0.38
Num. rotatable bonds :
5
Num. H-bond acceptors :
9.0
Num. H-bond donors :
6.0
Molar Refractivity :
83.5
TPSA :
164.75 Ų
Pharmacokinetics
GI absorption :
Low
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
No
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-8.76 cm/s
Lipophilicity
Log Po/w (iLOGP) :
1.14
Log Po/w (XLOGP3) :
-0.42
Log Po/w (WLOGP) :
-0.75
Log Po/w (MLOGP) :
-1.05
Log Po/w (SILICOS-IT) :
-0.61
Consensus Log Po/w :
-0.34
Druglikeness
Lipinski :
1.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.11
Water Solubility
Log S (ESOL) :
-1.62
Solubility :
8.5 mg/ml ; 0.024 mol/l
Class :
Very soluble
Log S (Ali) :
-2.58
Solubility :
0.942 mg/ml ; 0.00266 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
0.4
Solubility :
894.0 mg/ml ; 2.52 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
1.0 alert
Brenk :
2.0 alert
Leadlikeness :
1.0
Synthetic accessibility :
4.13
Application In Synthesis of [ 905-99-7 ]
* 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.
Downstream synthetic route of [ 905-99-7 ]