Alternatived Products of [ 69630-60-0 ]
Product Details of [ 69630-60-0 ]
CAS No. : | 69630-60-0 |
MDL No. : | MFCD00070385 |
Formula : |
C6H14ClNO2S
|
Boiling Point : |
No data available |
Linear Structure Formula : | NH2CH(CH2CH2SCH3)COOCH3·HCl |
InChI Key : | MEVUPUNLVKELNV-NUBCRITNSA-N |
M.W : |
199.70
|
Pubchem ID : | 12888616 |
Synonyms : |
|
Chemical Name : | H-D-Met-OMe.HCl |
Calculated chemistry of [ 69630-60-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.83 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
49.5 |
TPSA : |
77.62 ?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) : |
-6.77 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
1.05 |
Log Po/w (WLOGP) : |
1.04 |
Log Po/w (MLOGP) : |
0.75 |
Log Po/w (SILICOS-IT) : |
0.37 |
Consensus Log Po/w : |
0.64 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.41 |
Solubility : |
7.78 mg/ml ; 0.0389 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-2.27 |
Solubility : |
1.07 mg/ml ; 0.00536 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-0.94 |
Solubility : |
22.7 mg/ml ; 0.114 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.64 |