Alternatived Products of [ 19879-32-4 ]
Product Details of [ 19879-32-4 ]
CAS No. : | 19879-32-4 |
MDL No. : | MFCD11617359 |
Formula : |
C20H20O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | OAUREGNZECGNQS-IBGZPJMESA-N |
M.W : |
324.37
|
Pubchem ID : | 14236566 |
Synonyms : |
Corylifolin
|
Chemical Name : | (S)-7-Hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-en-1-yl)chroman-4-one |
Calculated chemistry of [ 19879-32-4 ]
Physicochemical Properties
Num. heavy atoms : |
24 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.25 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
93.27 |
TPSA : |
66.76 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.35 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.93 |
Log Po/w (XLOGP3) : |
4.12 |
Log Po/w (WLOGP) : |
3.99 |
Log Po/w (MLOGP) : |
2.38 |
Log Po/w (SILICOS-IT) : |
4.22 |
Consensus Log Po/w : |
3.53 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.62 |
Solubility : |
0.0078 mg/ml ; 0.0000241 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.23 |
Solubility : |
0.00192 mg/ml ; 0.00000591 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.24 |
Solubility : |
0.00187 mg/ml ; 0.00000577 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.58 |