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CAS No. : | 86060-84-6 | MDL No. : | MFCD00065630 |
Formula : | C26H23NO6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OQGAELAJEGGNKG-QHCPKHFHSA-N |
M.W : | 445.46 | Pubchem ID : | 13966931 |
Synonyms : |
(2S)-4-(benzyloxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-oxobutanoic acid
|
Chemical Name : | Fmoc-Asp(OBzl)-OH |
Num. heavy atoms : | 33 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.19 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 120.56 |
TPSA : | 101.93 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.17 cm/s |
Log Po/w (iLOGP) : | 2.28 |
Log Po/w (XLOGP3) : | 4.01 |
Log Po/w (WLOGP) : | 3.96 |
Log Po/w (MLOGP) : | 2.97 |
Log Po/w (SILICOS-IT) : | 3.94 |
Consensus Log Po/w : | 3.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -4.81 |
Solubility : | 0.00697 mg/ml ; 0.0000156 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.85 |
Solubility : | 0.000625 mg/ml ; 0.0000014 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.42 |
Solubility : | 0.000017 mg/ml ; 0.0000000381 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.11 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302+H312+H332-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |