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CAS No. : | 1651840-84-4 | MDL No. : | MFCD28054406 |
Formula : | C18H32N2O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XZXYCQCIQSKHHF-UHFFFAOYSA-N |
M.W : | 372.46 | Pubchem ID : | 90645632 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.89 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 103.04 |
TPSA : | 117.12 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) : | -11.44 cm/s |
Log Po/w (iLOGP) : | 2.15 |
Log Po/w (XLOGP3) : | -4.04 |
Log Po/w (WLOGP) : | -0.05 |
Log Po/w (MLOGP) : | 0.03 |
Log Po/w (SILICOS-IT) : | 2.01 |
Consensus Log Po/w : | 0.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.46 |
Solubility : | 1080.0 mg/ml ; 2.9 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 2.18 |
Solubility : | 56600.0 mg/ml ; 152.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.85 |
Solubility : | 5.24 mg/ml ; 0.0141 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.55 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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