Alternatived Products of [ 1268488-70-5 ]
Product Details of [ 1268488-70-5 ]
CAS No. : | 1268488-70-5 |
MDL No. : | MFCD11041130 |
Formula : |
C22H42O13
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | MZPXCHJGEDEJHQ-UHFFFAOYSA-N |
M.W : |
514.56
|
Pubchem ID : | 51340936 |
Synonyms : |
|
Chemical Name : | 4,7,10,13,16,19,22,25,28-Nonaoxahentriacontane-1,31-dioic acid |
Calculated chemistry of [ 1268488-70-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
35 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.91 |
Num. rotatable bonds : |
30 |
Num. H-bond acceptors : |
13.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
121.18 |
TPSA : |
157.67 ?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) : |
-10.94 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.89 |
Log Po/w (XLOGP3) : |
-2.11 |
Log Po/w (WLOGP) : |
0.09 |
Log Po/w (MLOGP) : |
-2.49 |
Log Po/w (SILICOS-IT) : |
3.15 |
Consensus Log Po/w : |
0.7 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
4.0 |
Bioavailability Score : |
0.11 |
Water Solubility
Log S (ESOL) : |
0.28 |
Solubility : |
978.0 mg/ml ; 1.9 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
-0.67 |
Solubility : |
109.0 mg/ml ; 0.212 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-4.19 |
Solubility : |
0.033 mg/ml ; 0.0000641 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.26 |
Safety of [ 1268488-70-5 ]