Alternatived Products of [ 63039-46-3 ]
Product Details of [ 63039-46-3 ]
CAS No. : | 63039-46-3 |
MDL No. : | MFCD01320886 |
Formula : |
C10H15NO4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | AMKHAJIFPHJYMH-SSDOTTSWSA-N |
M.W : |
213.23
|
Pubchem ID : | 7009126 |
Synonyms : |
|
Chemical Name : | (R)-2-((tert-Butoxycarbonyl)amino)pent-4-ynoic acid |
Calculated chemistry of [ 63039-46-3 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.6 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
54.63 |
TPSA : |
75.63 ?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) : |
-6.8 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.89 |
Log Po/w (XLOGP3) : |
1.13 |
Log Po/w (WLOGP) : |
1.07 |
Log Po/w (MLOGP) : |
1.03 |
Log Po/w (SILICOS-IT) : |
0.48 |
Consensus Log Po/w : |
1.12 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-1.48 |
Solubility : |
7.09 mg/ml ; 0.0333 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-2.31 |
Solubility : |
1.04 mg/ml ; 0.00487 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-0.75 |
Solubility : |
38.0 mg/ml ; 0.178 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.08 |