Alternatived Products of [ 1796596-46-7 ]
Product Details of [ 1796596-46-7 ]
CAS No. : | 1796596-46-7 |
MDL No. : | MFCD30534395 |
Formula : |
C13H16NNaO4S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | MLHFBDVMTRIQMW-UHFFFAOYSA-M |
M.W : |
305.33
|
Pubchem ID : | 122705986 |
Synonyms : |
NSC 23005 (sodium salt)
|
Chemical Name : | NSC 23005 Sodium |
Calculated chemistry of [ 1796596-46-7 ]
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.46 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
69.28 |
TPSA : |
94.68 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) : |
-6.59 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-11.69 |
Log Po/w (XLOGP3) : |
2.22 |
Log Po/w (WLOGP) : |
1.74 |
Log Po/w (MLOGP) : |
1.36 |
Log Po/w (SILICOS-IT) : |
1.02 |
Consensus Log Po/w : |
-1.07 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.09 |
Solubility : |
0.248 mg/ml ; 0.000814 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.84 |
Solubility : |
0.0438 mg/ml ; 0.000143 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.18 |
Solubility : |
0.201 mg/ml ; 0.000659 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.32 |
Safety of [ 1796596-46-7 ]