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CAS No. : | 146004-84-4 | MDL No. : | MFCD31698928 |
Formula : | C22H37NO6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | INOQSIYQNSSVBB-UHFFFAOYSA-N |
M.W : | 411.53 g/mol | Pubchem ID : | 15289551 |
Synonyms : |
|
Num. heavy atoms : | 29 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.82 |
Num. rotatable bonds : | 19 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 116.02 |
TPSA : | 100.98 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.64 cm/s |
Log Po/w (iLOGP) : | 4.15 |
Log Po/w (XLOGP3) : | 5.87 |
Log Po/w (WLOGP) : | 4.54 |
Log Po/w (MLOGP) : | 3.15 |
Log Po/w (SILICOS-IT) : | 5.2 |
Consensus Log Po/w : | 4.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -4.84 |
Solubility : | 0.00601 mg/ml ; 0.0000146 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -7.76 |
Solubility : | 0.0000071 mg/ml ; 0.0000000173 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -5.55 |
Solubility : | 0.00115 mg/ml ; 0.00000279 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.81 |
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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