Alternatived Products of [ 5888-33-5 ]
Product Details of [ 5888-33-5 ]
CAS No. : | 5888-33-5 |
MDL No. : | MFCD00080424 |
Formula : |
C13H20O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
208.30
|
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of [ 5888-33-5 ]
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.77 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
60.67 |
TPSA : |
26.3 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-4.1 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.96 |
Log Po/w (XLOGP3) : |
4.89 |
Log Po/w (WLOGP) : |
2.93 |
Log Po/w (MLOGP) : |
2.92 |
Log Po/w (SILICOS-IT) : |
3.03 |
Consensus Log Po/w : |
3.35 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.01 |
Solubility : |
0.0202 mg/ml ; 0.0000968 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.18 |
Solubility : |
0.00138 mg/ml ; 0.00000664 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-2.64 |
Solubility : |
0.478 mg/ml ; 0.0023 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.94 |
Safety of [ 5888-33-5 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 |
UN#: | N/A |
Hazard Statements: | H302 |
Packing Group: | N/A |
GHS Pictogram: |
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