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CAS No. : | 5518-18-3 | MDL No. : | MFCD19705254 |
Formula : | C34H68N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UAXZKOFYXXDTFH-UHFFFAOYSA-N |
M.W : | 536.92 | Pubchem ID : | 79654 |
Synonyms : |
|
Num. heavy atoms : | 38 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.94 |
Num. rotatable bonds : | 33 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 171.56 |
TPSA : | 58.2 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | 0.02 cm/s |
Log Po/w (iLOGP) : | 7.91 |
Log Po/w (XLOGP3) : | 13.51 |
Log Po/w (WLOGP) : | 10.18 |
Log Po/w (MLOGP) : | 6.11 |
Log Po/w (SILICOS-IT) : | 11.85 |
Consensus Log Po/w : | 9.91 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -9.5 |
Solubility : | 0.000000169 mg/ml ; 0.0000000003 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -14.79 |
Solubility : | 0.0 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -12.58 |
Solubility : | 0.0000000001 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.47 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | N/A |
Hazard Statements: | H315-H319 | 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 |
---|---|---|
at 200℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phenyl diamidophosphate 1.) 235-250 deg C, 8 min, 2.) 80 deg C, 20 min; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With phenyl diamidophosphate 1.) 235-250 deg C, 8 min, 2.) reflux, 10 min; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | at 50 - 60℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Ethylendiamin, Palmitinsaeure ueber KOH destilliert; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 100 - 170℃; zeitlicher Verlauf der Reaktion; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 118℃; zeitlicher Verlauf der Reaktion; |
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