Alternatived Products of [ 113712-05-3 ]
Product Details of [ 113712-05-3 ]
CAS No. : | 113712-05-3 |
MDL No. : | MFCD00063010 |
Formula : |
C14H21ClN4O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HHCPMSWPCALFQJ-RFVHGSKJSA-N |
M.W : |
344.79
|
Pubchem ID : | 56777332 |
Synonyms : |
|
Chemical Name : | Z-D-Arg-OH.HCl |
Calculated chemistry of [ 113712-05-3 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
23 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.36 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
5.0 |
Molar Refractivity : |
87.37 |
TPSA : |
137.53 ?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) : |
-7.4 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
1.41 |
Log Po/w (WLOGP) : |
1.28 |
Log Po/w (MLOGP) : |
0.96 |
Log Po/w (SILICOS-IT) : |
0.09 |
Consensus Log Po/w : |
0.75 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.33 |
Solubility : |
1.6 mg/ml ; 0.00464 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.9 |
Solubility : |
0.0432 mg/ml ; 0.000125 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.95 |
Solubility : |
0.386 mg/ml ; 0.00112 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.15 |
Safety of [ 113712-05-3 ]