Alternatived Products of [ 13689-20-8 ]
Product Details of [ 13689-20-8 ]
CAS No. : | 13689-20-8 |
MDL No. : | MFCD00014301 |
Formula : |
C18H21OP
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ICVUZKQDJNUMKC-UHFFFAOYSA-N |
M.W : |
284.33
|
Pubchem ID : | 83664 |
Synonyms : |
|
Calculated chemistry of [ 13689-20-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
87.54 |
TPSA : |
26.88 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-4.97 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.91 |
Log Po/w (XLOGP3) : |
4.31 |
Log Po/w (WLOGP) : |
4.33 |
Log Po/w (MLOGP) : |
3.85 |
Log Po/w (SILICOS-IT) : |
4.24 |
Consensus Log Po/w : |
3.93 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.56 |
Solubility : |
0.00776 mg/ml ; 0.0000273 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.59 |
Solubility : |
0.00734 mg/ml ; 0.0000258 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-6.36 |
Solubility : |
0.000123 mg/ml ; 0.000000433 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
4.27 |
Categories