Alternatived Products of [ 20316-62-5 ]
Product Details of [ 20316-62-5 ]
CAS No. : | 20316-62-5 |
MDL No. : | MFCD00017454 |
Formula : |
C30H26O13
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DVGGLGXQSFURLP-VWMSDXGPSA-N |
M.W : |
594.52
|
Pubchem ID : | 5320686 |
Synonyms : |
Kaempferol 3-O-β-D-Glucopyranoside-6-p-coumaril ester;Kaempferol 3-O-β-D-(6''-E-p-coumaroyl)-glucopyranoside
|
Calculated chemistry of [ 20316-62-5 ]
Physicochemical Properties
Num. heavy atoms : |
43 |
Num. arom. heavy atoms : |
22 |
Fraction Csp3 : |
0.2 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
13.0 |
Num. H-bond donors : |
7.0 |
Molar Refractivity : |
149.51 |
TPSA : |
216.58 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) : |
-8.17 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.68 |
Log Po/w (XLOGP3) : |
2.47 |
Log Po/w (WLOGP) : |
1.62 |
Log Po/w (MLOGP) : |
-1.04 |
Log Po/w (SILICOS-IT) : |
1.56 |
Consensus Log Po/w : |
1.46 |
Druglikeness
Lipinski : |
3.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-4.93 |
Solubility : |
0.00694 mg/ml ; 0.0000117 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.66 |
Solubility : |
0.000129 mg/ml ; 0.000000218 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-4.23 |
Solubility : |
0.0353 mg/ml ; 0.0000593 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.96 |