Alternatived Products of [ 1338-43-8 ]
Product Details of [ 1338-43-8 ]
CAS No. : | 1338-43-8 |
MDL No. : | MFCD00080948 |
Formula : |
C24H44O6
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
428.62
|
Pubchem ID : | - |
Synonyms : |
|
Chemical Name : | (2R,3R,4R,5S)-Hexane-1,2,3,4,5,6-hexaol mono-(9Z)-9-octadecenoate |
Calculated chemistry of [ 1338-43-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.88 |
Num. rotatable bonds : |
20 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
7.0 |
Molar Refractivity : |
127.86 |
TPSA : |
158.68 ?2 |
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) : |
-6.27 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.53 |
Log Po/w (XLOGP3) : |
4.03 |
Log Po/w (WLOGP) : |
2.52 |
Log Po/w (MLOGP) : |
0.93 |
Log Po/w (SILICOS-IT) : |
5.95 |
Consensus Log Po/w : |
3.59 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
3.0 |
Bioavailability Score : |
0.11 |
Water Solubility
Log S (ESOL) : |
-3.94 |
Solubility : |
0.0534 mg/ml ; 0.000115 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-7.07 |
Solubility : |
0.00004 mg/ml ; 0.000000086 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-5.39 |
Solubility : |
0.00188 mg/ml ; 0.00000404 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
5.49 |
Safety of [ 1338-43-8 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H315-H319 |
Packing Group: | N/A |
GHS Pictogram: |
|
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