Alternatived Products of [ 437655-96-4 ]
Product Details of [ 437655-96-4 ]
CAS No. : | 437655-96-4 |
MDL No. : | MFCD26142983 |
Formula : |
C29H39NO10
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HANLHKUCDRJGKX-UHFFFAOYSA-N |
M.W : |
561.62
|
Pubchem ID : | 57884363 |
Synonyms : |
|
Chemical Name : | 1-(9H-Fluoren-9-yl)-3-oxo-2,7,10,13,16,19,22-heptaoxa-4-azatetracosan-24-oic acid |
Calculated chemistry of [ 437655-96-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
40 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.52 |
Num. rotatable bonds : |
24 |
Num. H-bond acceptors : |
10.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
144.56 |
TPSA : |
131.01 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-8.47 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
5.11 |
Log Po/w (XLOGP3) : |
1.77 |
Log Po/w (WLOGP) : |
2.71 |
Log Po/w (MLOGP) : |
-0.06 |
Log Po/w (SILICOS-IT) : |
4.55 |
Consensus Log Po/w : |
2.82 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-3.08 |
Solubility : |
0.472 mg/ml ; 0.000841 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.14 |
Solubility : |
0.0408 mg/ml ; 0.0000726 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.93 |
Solubility : |
0.00000663 mg/ml ; 0.0000000118 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.03 |
Safety of [ 437655-96-4 ]