Alternatived Products of [ 70872-29-6 ]
Product Details of [ 70872-29-6 ]
CAS No. : | 70872-29-6 |
MDL No. : | MFCD21364779 |
Formula : |
C21H22O5
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | YKGCBLWILMDSAV-SFHVURJKSA-N |
M.W : |
354.40
|
Pubchem ID : | 9928523 |
Synonyms : |
(2S)-Isoxanthohumol;(−)-Isoxanthohumol;(2S)-4',7-Dihydroxy-5-methoxy-8-prenylflavanone
|
Chemical Name : | (S)-7-Hydroxy-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-en-1-yl)chroman-4-one |
Calculated chemistry of [ 70872-29-6 ]
Physicochemical Properties
Num. heavy atoms : |
26 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.29 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
99.76 |
TPSA : |
75.99 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.56 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.06 |
Log Po/w (XLOGP3) : |
4.09 |
Log Po/w (WLOGP) : |
4.0 |
Log Po/w (MLOGP) : |
2.04 |
Log Po/w (SILICOS-IT) : |
4.29 |
Consensus Log Po/w : |
3.5 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.69 |
Solubility : |
0.00721 mg/ml ; 0.0000203 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.39 |
Solubility : |
0.00144 mg/ml ; 0.00000406 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.35 |
Solubility : |
0.00159 mg/ml ; 0.00000449 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.79 |