Alternatived Products of [ 33464-71-0 ]
Product Details of [ 33464-71-0 ]
CAS No. : 33464-71-0
MDL No. : MFCD00870631
Formula :
C27 H34 O12
Boiling Point :
-
Linear Structure Formula : -
InChI Key : LWYAMIUSVGPFKS-CGLYQLBNSA-N
M.W :
550.55
Pubchem ID : 169511
Synonyms :
Chemical Name : (3S,4S)-4-(3,4-Dimethoxybenzyl)-3-hydroxy-3-(3-methoxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl)dihydrofuran-2(3H)-one
Calculated chemistry of [ 33464-71-0 ]
Physicochemical Properties
Num. heavy atoms :
39
Num. arom. heavy atoms :
12
Fraction Csp3 :
0.52
Num. rotatable bonds :
10
Num. H-bond acceptors :
12.0
Num. H-bond donors :
5.0
Molar Refractivity :
133.92
TPSA :
173.6 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 :
Yes
Log Kp (skin permeation) :
-8.93 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.11
Log Po/w (XLOGP3) :
1.02
Log Po/w (WLOGP) :
-0.42
Log Po/w (MLOGP) :
-0.87
Log Po/w (SILICOS-IT) :
1.44
Consensus Log Po/w :
0.66
Druglikeness
Lipinski :
2.0
Ghose :
None
Veber :
1.0
Egan :
1.0
Muegge :
2.0
Bioavailability Score :
0.17
Water Solubility
Log S (ESOL) :
-3.46
Solubility :
0.189 mg/ml ; 0.000344 mol/l
Class :
Soluble
Log S (Ali) :
-4.26
Solubility :
0.0306 mg/ml ; 0.0000556 mol/l
Class :
Moderately soluble
Log S (SILICOS-IT) :
-3.61
Solubility :
0.135 mg/ml ; 0.000244 mol/l
Class :
Soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
2.0
Synthetic accessibility :
5.65
Application In Synthesis of [ 33464-71-0 ]
* 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 [ 33464-71-0 ]
3
[ 33464-71-0 ]
trachelogenin
[ No CAS ]