Alternatived Products of [ 130309-35-2 ]
Product Details of [ 130309-35-2 ]
CAS No. : | 130309-35-2 |
MDL No. : | MFCD00065676 |
Formula : |
C22H19NO4S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | PXBMQFMUHRNKTG-FQEVSTJZSA-N |
M.W : |
393.46
|
Pubchem ID : | 7017916 |
Synonyms : |
|
Chemical Name : | (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(thiophen-2-yl)propanoic acid |
Calculated chemistry of [ 130309-35-2 ]
Physicochemical Properties
Num. heavy atoms : |
28 |
Num. arom. heavy atoms : |
17 |
Fraction Csp3 : |
0.18 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
107.54 |
TPSA : |
103.87 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.6 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.49 |
Log Po/w (XLOGP3) : |
4.36 |
Log Po/w (WLOGP) : |
4.28 |
Log Po/w (MLOGP) : |
3.04 |
Log Po/w (SILICOS-IT) : |
4.66 |
Consensus Log Po/w : |
3.77 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-4.95 |
Solubility : |
0.00444 mg/ml ; 0.0000113 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.26 |
Solubility : |
0.000218 mg/ml ; 0.000000554 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-6.64 |
Solubility : |
0.0000897 mg/ml ; 0.000000228 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
4.11 |
Safety of [ 130309-35-2 ]