Alternatived Products of [ 141396-28-3 ]
Product Details of [ 141396-28-3 ]
CAS No. : | 141396-28-3 |
MDL No. : | MFCD00895735 |
Formula : |
C23H38N6O6S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | AIEZTKLTLCMZIA-CZSXTPSTSA-N |
M.W : | 526.65 g/mol |
Pubchem ID : | 92721 |
Synonyms : |
1. Argatroban monohydrate
|
Calculated chemistry of [ 141396-28-3 ]
Physicochemical Properties
Num. heavy atoms : |
36 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.61 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
7.0 |
Molar Refractivity : |
143.54 |
TPSA : |
195.32 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.63 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.29 |
Log Po/w (XLOGP3) : |
1.24 |
Log Po/w (WLOGP) : |
0.98 |
Log Po/w (MLOGP) : |
-0.28 |
Log Po/w (SILICOS-IT) : |
0.0 |
Consensus Log Po/w : |
0.65 |
Druglikeness
Lipinski : |
3.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-3.28 |
Solubility : |
0.274 mg/ml ; 0.00052 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.94 |
Solubility : |
0.00605 mg/ml ; 0.0000115 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.25 |
Solubility : |
0.0298 mg/ml ; 0.0000566 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.24 |
Safety of [ 141396-28-3 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|