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CAS No. : | 30611-21-3 | MDL No. : | MFCD09031818 |
Formula : | C13H16O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LSDGSJYZSOPREL-UHFFFAOYSA-N |
M.W : | 220.26 | Pubchem ID : | 13793423 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 62.34 |
TPSA : | 43.37 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.63 cm/s |
Log Po/w (iLOGP) : | 2.7 |
Log Po/w (XLOGP3) : | 2.83 |
Log Po/w (WLOGP) : | 2.85 |
Log Po/w (MLOGP) : | 2.43 |
Log Po/w (SILICOS-IT) : | 3.2 |
Consensus Log Po/w : | 2.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.87 |
Solubility : | 0.297 mg/ml ; 0.00135 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.4 |
Solubility : | 0.088 mg/ml ; 0.000399 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.03 |
Solubility : | 0.0205 mg/ml ; 0.0000931 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.59 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
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