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CAS No. : | 1507370-20-8 | MDL No. : | MFCD28118991 |
Formula : | C26H26N4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IXEPQJQQSLMESJ-UHFFFAOYSA-N |
M.W : | 394.51 | Pubchem ID : | 72201045 |
Synonyms : |
|
Chemical Name : | N1,N2-Bis(4-(pyridin-2-yl)benzyl)ethane-1,2-diamine |
Num. heavy atoms : | 30 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.15 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 122.38 |
TPSA : | 49.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.19 cm/s |
Log Po/w (iLOGP) : | 3.8 |
Log Po/w (XLOGP3) : | 3.54 |
Log Po/w (WLOGP) : | 4.39 |
Log Po/w (MLOGP) : | 2.57 |
Log Po/w (SILICOS-IT) : | 5.47 |
Consensus Log Po/w : | 3.95 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.51 |
Solubility : | 0.0121 mg/ml ; 0.0000306 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.27 |
Solubility : | 0.0211 mg/ml ; 0.0000535 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -10.85 |
Solubility : | 0.0000000056 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 2.69 |
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: |