Alternatived Products of [ 133937-72-1 ]
Product Details of [ 133937-72-1 ]
CAS No. : | 133937-72-1 |
MDL No. : | MFCD20488041 |
Formula : |
C22H31F3O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | AJQMFUYBFQQAKA-UHFFFAOYSA-N |
M.W : |
368.48
|
Pubchem ID : | 604781 |
Synonyms : |
|
Calculated chemistry of [ 133937-72-1 ]
Physicochemical Properties
Num. heavy atoms : |
26 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.73 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
101.16 |
TPSA : |
9.23 Ų |
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) : |
-1.85 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.74 |
Log Po/w (XLOGP3) : |
9.43 |
Log Po/w (WLOGP) : |
8.73 |
Log Po/w (MLOGP) : |
5.68 |
Log Po/w (SILICOS-IT) : |
6.29 |
Consensus Log Po/w : |
6.97 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-7.84 |
Solubility : |
0.00000532 mg/ml ; 0.0000000144 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-9.53 |
Solubility : |
0.000000109 mg/ml ; 0.0000000003 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-6.58 |
Solubility : |
0.0000969 mg/ml ; 0.000000263 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.72 |
Safety of [ 133937-72-1 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
|