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CAS No. : | 776277-76-0 | MDL No. : | MFCD01861360 |
Formula : | C22H26N4O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QRELIJBJYZHTQU-IBGZPJMESA-N |
M.W : | 410.47 | Pubchem ID : | 40418724 |
Synonyms : |
N2-(((9H-Fluoren-9-yl)methoxy)carbonyl)-N6-carbamimidoyl-L-lysine
|
Num. heavy atoms : | 30 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.32 |
Num. rotatable bonds : | 12 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 5.0 |
Molar Refractivity : | 113.5 |
TPSA : | 137.53 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) : | -6.96 cm/s |
Log Po/w (iLOGP) : | 1.22 |
Log Po/w (XLOGP3) : | 2.59 |
Log Po/w (WLOGP) : | 2.63 |
Log Po/w (MLOGP) : | 1.96 |
Log Po/w (SILICOS-IT) : | 2.22 |
Consensus Log Po/w : | 2.12 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.52 |
Solubility : | 0.124 mg/ml ; 0.000302 mol/l |
Class : | Soluble |
Log S (Ali) : | -5.13 |
Solubility : | 0.00306 mg/ml ; 0.00000746 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.84 |
Solubility : | 0.000591 mg/ml ; 0.00000144 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.17 |
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: |