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CAS No. : | 22951-96-8 | MDL No. : | MFCD00064335 |
Formula : | C7H9NO2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WTOFYLAWDLQMBZ-LURJTMIESA-N |
M.W : | 171.22 | Pubchem ID : | 146719 |
Synonyms : |
L-3-(2-Thienyl)alanine
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 43.38 |
TPSA : | 91.56 Ų |
GI absorption : | High |
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) : | -8.54 cm/s |
Log Po/w (iLOGP) : | 1.01 |
Log Po/w (XLOGP3) : | -1.69 |
Log Po/w (WLOGP) : | 0.7 |
Log Po/w (MLOGP) : | -2.11 |
Log Po/w (SILICOS-IT) : | 1.51 |
Consensus Log Po/w : | -0.11 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.02 |
Solubility : | 181.0 mg/ml ; 1.06 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.28 |
Solubility : | 326.0 mg/ml ; 1.9 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.13 |
Solubility : | 12.7 mg/ml ; 0.0743 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
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