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CAS No. : | 39012-20-9 | MDL No. : | MFCD00135962 |
Formula : | C23H28O13 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 512.46 | Pubchem ID : | - |
Synonyms : |
Ampicoside;6-Vanilloylcatalpol;Vanilloyl catalpol
|
Num. heavy atoms : | 36 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.61 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 13.0 |
Num. H-bond donors : | 6.0 |
Molar Refractivity : | 114.79 |
TPSA : | 197.13 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -10.4 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | -1.37 |
Log Po/w (WLOGP) : | -2.01 |
Log Po/w (MLOGP) : | -2.14 |
Log Po/w (SILICOS-IT) : | -1.8 |
Consensus Log Po/w : | -1.11 |
Lipinski : | 3.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -1.75 |
Solubility : | 9.12 mg/ml ; 0.0178 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.27 |
Solubility : | 2.76 mg/ml ; 0.00538 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | 0.84 |
Solubility : | 3560.0 mg/ml ; 6.95 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 5.99 |
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: |