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CAS No. : | 31906-04-4 | MDL No. : | MFCD00019423 |
Formula : | C13H22O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ORMHZBNNECIKOH-UHFFFAOYSA-N |
M.W : | 210.31 | Pubchem ID : | 91604 |
Synonyms : |
|
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.77 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 63.42 |
TPSA : | 37.3 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.4 cm/s |
Log Po/w (iLOGP) : | 2.56 |
Log Po/w (XLOGP3) : | 1.66 |
Log Po/w (WLOGP) : | 2.85 |
Log Po/w (MLOGP) : | 2.11 |
Log Po/w (SILICOS-IT) : | 3.0 |
Consensus Log Po/w : | 2.44 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.86 |
Solubility : | 2.9 mg/ml ; 0.0138 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.06 |
Solubility : | 1.84 mg/ml ; 0.00877 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.48 |
Solubility : | 0.688 mg/ml ; 0.00327 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.49 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P305+P351+P338-P312-P332+P313-P337+P313 | UN#: | N/A |
Hazard Statements: | H302-H316-H320 | 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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