Alternatived Products of [ 199917-42-5 ]
Product Details of [ 199917-42-5 ]
CAS No. : | 199917-42-5 |
MDL No. : | MFCD00149962 |
Formula : |
C6H13NO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | IXBKFJZWNAVSHW-JEDNCBNOSA-N |
M.W : |
147.17
|
Pubchem ID : | 16211958 |
Synonyms : |
|
Calculated chemistry of [ 199917-42-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
10 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.83 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
40.47 |
TPSA : |
49.77 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-9.67 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.66 |
Log Po/w (XLOGP3) : |
-3.48 |
Log Po/w (WLOGP) : |
-0.28 |
Log Po/w (MLOGP) : |
-0.85 |
Log Po/w (SILICOS-IT) : |
0.04 |
Consensus Log Po/w : |
-0.78 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
1.51 |
Solubility : |
4720.0 mg/ml ; 32.1 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
3.01 |
Solubility : |
152000.0 mg/ml ; 1030.0 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
0.18 |
Solubility : |
224.0 mg/ml ; 1.52 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.72 |
Safety of [ 199917-42-5 ]