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CAS No. : | 2173992-48-6 | MDL No. : | MFCD31620825 |
Formula : | C24H42N4O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WKRFVQBWZMOMMH-UHFFFAOYSA-N |
M.W : | 514.61 | Pubchem ID : | 134129817 |
Synonyms : |
|
Num. heavy atoms : | 36 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 147.35 |
TPSA : | 157.74 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) : | -11.68 cm/s |
Log Po/w (iLOGP) : | 3.91 |
Log Po/w (XLOGP3) : | -3.15 |
Log Po/w (WLOGP) : | 0.23 |
Log Po/w (MLOGP) : | 0.54 |
Log Po/w (SILICOS-IT) : | 1.05 |
Consensus Log Po/w : | 0.51 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -0.58 |
Solubility : | 134.0 mg/ml ; 0.261 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.41 |
Solubility : | 1310.0 mg/ml ; 2.54 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.82 |
Solubility : | 7.74 mg/ml ; 0.015 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 4.65 |
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 |
---|---|---|
Multi-step reaction with 5 steps 1.1: lithium chloride; N,N,N',N'-tetramethylguanidine / dimethyl sulfoxide / 8 h / 35 - 79 °C / Large scale 2.1: 1 % platinum and 2% vanadium on carbon; hydrogen / ethyl acetate / 6 h / 20 °C / 2250.23 Torr / Autoclave 2.2: 8 h / 125 - 135 °C 3.1: triethylamine / dichloromethane / 3 h / 20 - 25 °C / Large scale 4.1: potassium acetate; (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride / acetonitrile; water / 3 h / Reflux 5.1: hydrogenchloride / 1-Propyl acetate; propan-1-ol / 15 h / 75 °C |
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