Alternatived Products of [ 6564-72-3 ]
Product Details of [ 6564-72-3 ]
CAS No. : | 6564-72-3 |
MDL No. : | MFCD00023849 |
Formula : |
C34H36O6
|
Boiling Point : |
- |
Linear Structure Formula : | C6H12O6(C7H6)4 |
InChI Key : | OGOMAWHSXRDAKZ-RUOAZZEASA-N |
M.W : |
540.65
|
Pubchem ID : | 11731256 |
Synonyms : |
|
Calculated chemistry of [ 6564-72-3 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
40 |
Num. arom. heavy atoms : |
24 |
Fraction Csp3 : |
0.29 |
Num. rotatable bonds : |
13 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
152.6 |
TPSA : |
66.38 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.06 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.61 |
Log Po/w (XLOGP3) : |
4.98 |
Log Po/w (WLOGP) : |
5.07 |
Log Po/w (MLOGP) : |
2.86 |
Log Po/w (SILICOS-IT) : |
5.62 |
Consensus Log Po/w : |
4.63 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.92 |
Solubility : |
0.000657 mg/ml ; 0.00000122 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.11 |
Solubility : |
0.000417 mg/ml ; 0.000000771 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-10.11 |
Solubility : |
0.0000000422 mg/ml ; 0.0000000001 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
5.59 |