Alternatived Products of [ 23235-03-2 ]
Product Details of [ 23235-03-2 ]
CAS No. : | 23235-03-2 |
MDL No. : | MFCD00237407 |
Formula : |
C5H7NO2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DGYHPLMPMRKMPD-SCSAIBSYSA-N |
M.W : |
113.11
|
Pubchem ID : | 6992713 |
Synonyms : |
|
Chemical Name : | (R)-2-Aminopent-4-ynoic acid |
Calculated chemistry of [ 23235-03-2 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
8 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.4 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
28.79 |
TPSA : |
63.32 ?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) : |
-8.27 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.85 |
Log Po/w (XLOGP3) : |
-1.8 |
Log Po/w (WLOGP) : |
-0.5 |
Log Po/w (MLOGP) : |
-2.31 |
Log Po/w (SILICOS-IT) : |
-0.54 |
Consensus Log Po/w : |
-0.86 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
0.72 |
Solubility : |
600.0 mg/ml ; 5.31 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
0.99 |
Solubility : |
1100.0 mg/ml ; 9.7 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
0.63 |
Solubility : |
480.0 mg/ml ; 4.25 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.21 |
Categories