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CAS No. : | 95061-47-5 | MDL No. : | MFCD00066242 |
Formula : | C22H20O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GXLZCXZLVDUDHP-OAQYLSRUSA-N |
M.W : | 332.39 | Pubchem ID : | 853179 |
Synonyms : |
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 97.13 |
TPSA : | 46.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.51 cm/s |
Log Po/w (iLOGP) : | 2.72 |
Log Po/w (XLOGP3) : | 3.97 |
Log Po/w (WLOGP) : | 3.79 |
Log Po/w (MLOGP) : | 3.93 |
Log Po/w (SILICOS-IT) : | 4.42 |
Consensus Log Po/w : | 3.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.54 |
Solubility : | 0.00961 mg/ml ; 0.0000289 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.65 |
Solubility : | 0.00748 mg/ml ; 0.0000225 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.0 |
Solubility : | 0.0000332 mg/ml ; 0.0000000998 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.39 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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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