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CAS No. : | 1334177-84-2 | MDL No. : | MFCD11041105 |
Formula : | C23H46O11 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RBRDLMWBCQQRIQ-UHFFFAOYSA-N |
M.W : | 498.60 | Pubchem ID : | 51340944 |
Synonyms : |
|
Chemical Name : | tert-Butyl 1-hydroxy-3,6,9,12,15,18,21,24-octaoxaheptacosan-27-oate |
Num. heavy atoms : | 34 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.96 |
Num. rotatable bonds : | 28 |
Num. H-bond acceptors : | 11.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 123.84 |
TPSA : | 120.37 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) : | -9.93 cm/s |
Log Po/w (iLOGP) : | 6.2 |
Log Po/w (XLOGP3) : | -0.83 |
Log Po/w (WLOGP) : | 0.84 |
Log Po/w (MLOGP) : | -1.48 |
Log Po/w (SILICOS-IT) : | 4.23 |
Consensus Log Po/w : | 1.79 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.56 |
Solubility : | 137.0 mg/ml ; 0.275 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.22 |
Solubility : | 30.2 mg/ml ; 0.0606 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -5.24 |
Solubility : | 0.00288 mg/ml ; 0.00000578 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.24 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |