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CAS No. : | 3155-42-8 | MDL No. : | MFCD30185943 |
Formula : | C18H36O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VLHZUYUOEGBBJB-UHFFFAOYSA-N |
M.W : | 300.48 | Pubchem ID : | 5282915 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.94 |
Num. rotatable bonds : | 17 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 91.57 |
TPSA : | 57.53 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -3.4 cm/s |
Log Po/w (iLOGP) : | 4.02 |
Log Po/w (XLOGP3) : | 6.66 |
Log Po/w (WLOGP) : | 5.3 |
Log Po/w (MLOGP) : | 3.79 |
Log Po/w (SILICOS-IT) : | 5.57 |
Consensus Log Po/w : | 5.07 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -4.78 |
Solubility : | 0.00502 mg/ml ; 0.0000167 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -7.67 |
Solubility : | 0.00000642 mg/ml ; 0.0000000214 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -5.55 |
Solubility : | 0.000849 mg/ml ; 0.00000282 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.57 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Any omega-hydroxy acid which falls within Formula V may be synthesised according to inventive processes A and B. Examples of omega-hydroxy acids that may be synthesised include, but are not limited to: ... 15-hydroxy pentadecanoic acid 2,9-dihydroxy dihydroxy nonanoic acid 16-hydroxy hexadecanoic acid 17-hydroxy heptadecanoic acid 18-hydroxy octadecanoic acid 19-hydroxy nonadecanoic acid 2,15-dihydroxy pentadecanoic acid 20-hydroxy eicosanoic acid ... |