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CAS No. : | 732302-99-7 | MDL No. : | MFCD28502062 |
Formula : | C24H30ClN3O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FKGKZBBDJSKCIS-UHFFFAOYSA-N |
M.W : | 475.97 | Pubchem ID : | 9804991 |
Synonyms : |
ITF2357;Givinostat;ITF-2357 hydrochloride monohydrate;Givinostat hydrochloride monohydrate
|
Chemical Name : | (6-((Diethylamino)methyl)naphthalen-2-yl)methyl (4-(hydroxycarbamoyl)phenyl)carbamate hydrochloride hydrate |
Num. heavy atoms : | 33 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 11 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 130.24 |
TPSA : | 100.13 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.41 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.93 |
Log Po/w (WLOGP) : | 4.79 |
Log Po/w (MLOGP) : | 2.6 |
Log Po/w (SILICOS-IT) : | 3.11 |
Consensus Log Po/w : | 2.89 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.9 |
Solubility : | 0.006 mg/ml ; 0.0000126 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.73 |
Solubility : | 0.000882 mg/ml ; 0.00000185 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.39 |
Solubility : | 0.0000194 mg/ml ; 0.0000000408 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.3 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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