Alternatived Products of [ 4233-96-9 ]
Product Details of [ 4233-96-9 ]
CAS No. : | 4233-96-9 |
MDL No. : | MFCD00214298 |
Formula : |
C22H18O11
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | WMBWREPUVVBILR-NQIIRXRSSA-N |
M.W : |
458.37
|
Pubchem ID : | 199472 |
Synonyms : |
(-)-Gallocatechol gallate;(–)-GCG;CCRIS 9286;NVP-XAA225;(−)-Gallocatechin Gallate;Gallocatechin gallate
|
Chemical Name : | (2S,3R)-5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate |
Calculated chemistry of [ 4233-96-9 ]
Physicochemical Properties
Num. heavy atoms : |
33 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.14 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
11.0 |
Num. H-bond donors : |
8.0 |
Molar Refractivity : |
112.06 |
TPSA : |
197.37 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) : |
-8.27 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.87 |
Log Po/w (XLOGP3) : |
1.17 |
Log Po/w (WLOGP) : |
1.91 |
Log Po/w (MLOGP) : |
-0.44 |
Log Po/w (SILICOS-IT) : |
0.57 |
Consensus Log Po/w : |
1.01 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-3.56 |
Solubility : |
0.127 mg/ml ; 0.000276 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.91 |
Solubility : |
0.00564 mg/ml ; 0.0000123 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-2.5 |
Solubility : |
1.46 mg/ml ; 0.00318 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
4.2 |