Alternatived Products of [ 1313054-37-3 ]
Product Details of [ 1313054-37-3 ]
CAS No. : | 1313054-37-3 |
MDL No. : | |
Formula : |
C29H38N2O6
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LUGFCMICCJNLBC-RUZDIDTESA-N |
M.W : | 510.62 |
Pubchem ID : | 118989042 |
Synonyms : |
|
Calculated chemistry of [ 1313054-37-3 ]
Physicochemical Properties
Num. heavy atoms : |
37 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.48 |
Num. rotatable bonds : |
15 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
142.66 |
TPSA : |
105.17 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.55 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.36 |
Log Po/w (XLOGP3) : |
5.44 |
Log Po/w (WLOGP) : |
5.79 |
Log Po/w (MLOGP) : |
3.4 |
Log Po/w (SILICOS-IT) : |
4.45 |
Consensus Log Po/w : |
4.69 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.68 |
Solubility : |
0.00106 mg/ml ; 0.00000207 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-7.4 |
Solubility : |
0.0000201 mg/ml ; 0.0000000394 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.01 |
Solubility : |
0.0000498 mg/ml ; 0.0000000975 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
4.57 |
Safety of [ 1313054-37-3 ]