Alternatived Products of [ 6018-56-0 ]
Product Details of [ 6018-56-0 ]
CAS No. : | 6018-56-0 |
MDL No. : | MFCD00070606 |
Formula : |
C3H9ClN2O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | SKWCZPYWFRTSDD-HSHFZTNMSA-N |
M.W : |
140.57
|
Pubchem ID : | 16218517 |
Synonyms : |
|
Chemical Name : | H-D-Dap-OH.HCl |
Calculated chemistry of [ 6018-56-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
8 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.67 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
30.69 |
TPSA : |
89.34 ?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) : |
-9.64 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
-3.5 |
Log Po/w (WLOGP) : |
-0.84 |
Log Po/w (MLOGP) : |
-3.46 |
Log Po/w (SILICOS-IT) : |
-1.69 |
Consensus Log Po/w : |
-1.9 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
1.63 |
Solubility : |
5930.0 mg/ml ; 42.2 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
2.2 |
Solubility : |
22500.0 mg/ml ; 160.0 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
1.08 |
Solubility : |
1700.0 mg/ml ; 12.1 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.45 |