Alternatived Products of [ 1225497-78-8 ]
Product Details of [ 1225497-78-8 ]
CAS No. : | 1225497-78-8 |
MDL No. : | MFCD11655911 |
Formula : |
C21H24NNaO8S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VLQLUZFVFXYXQE-USRGLUTNSA-M |
M.W : |
473.47
|
Pubchem ID : | 23696523 |
Synonyms : |
(E/Z)-ON-01910 sodium;ON-01910 (sodium salt);ON-01910;Rigosertib
|
Calculated chemistry of [ 1225497-78-8 ]
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.29 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
114.7 |
TPSA : |
131.6 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.38 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-11.19 |
Log Po/w (XLOGP3) : |
2.54 |
Log Po/w (WLOGP) : |
2.1 |
Log Po/w (MLOGP) : |
-1.22 |
Log Po/w (SILICOS-IT) : |
2.62 |
Consensus Log Po/w : |
-1.03 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.93 |
Solubility : |
0.056 mg/ml ; 0.000118 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.95 |
Solubility : |
0.00531 mg/ml ; 0.0000112 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.55 |
Solubility : |
0.00134 mg/ml ; 0.00000282 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.68 |
Safety of [ 1225497-78-8 ]