Alternatived Products of [ 68370-47-8 ]
Product Details of [ 68370-47-8 ]
CAS No. : | 68370-47-8 |
MDL No. : | MFCD27953044 |
Formula : |
C15H20O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | RDJAFOWISVMOJY-PWNZVWSESA-N |
M.W : |
248.32
|
Pubchem ID : | 442279 |
Synonyms : |
|
Calculated chemistry of [ 68370-47-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
18 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.67 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
69.41 |
TPSA : |
46.53 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.86 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.58 |
Log Po/w (XLOGP3) : |
1.34 |
Log Po/w (WLOGP) : |
2.36 |
Log Po/w (MLOGP) : |
2.47 |
Log Po/w (SILICOS-IT) : |
2.73 |
Consensus Log Po/w : |
2.29 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.22 |
Solubility : |
1.48 mg/ml ; 0.00597 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-1.92 |
Solubility : |
2.99 mg/ml ; 0.0121 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-2.69 |
Solubility : |
0.501 mg/ml ; 0.00202 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
4.23 |
Categories