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CAS No. : | 260264-93-5 | MDL No. : | MFCD19381832 |
Formula : | C21H33N3O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GHVMTHKJUAOZJP-CGTJXYLNSA-N |
M.W : | 391.50 | Pubchem ID : | 9952396 |
Synonyms : |
SRI028594;GI4023
|
Chemical Name : | (R)-N-((S)-3,3-Dimethyl-1-(methylamino)-1-oxobutan-2-yl)-2-((S)-1-(N-hydroxyformamido)ethyl)-5-phenylpentanamide |
Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 13 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 108.66 |
TPSA : | 98.74 Ų |
GI absorption : | High |
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) : | -6.61 cm/s |
Log Po/w (iLOGP) : | 2.96 |
Log Po/w (XLOGP3) : | 2.92 |
Log Po/w (WLOGP) : | 2.14 |
Log Po/w (MLOGP) : | 2.35 |
Log Po/w (SILICOS-IT) : | 2.39 |
Consensus Log Po/w : | 2.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.41 |
Solubility : | 0.153 mg/ml ; 0.000391 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.65 |
Solubility : | 0.00867 mg/ml ; 0.0000221 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.38 |
Solubility : | 0.0162 mg/ml ; 0.0000415 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.91 |
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: |
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