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CAS No. : | 138731-14-3 | MDL No. : | MFCD09027048 |
Formula : | C12H11NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CAVYPAYXEMVXMS-UHFFFAOYSA-N |
M.W : | 233.22 | Pubchem ID : | 18071365 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 61.34 |
TPSA : | 79.39 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.21 cm/s |
Log Po/w (iLOGP) : | 1.76 |
Log Po/w (XLOGP3) : | 2.13 |
Log Po/w (WLOGP) : | 2.04 |
Log Po/w (MLOGP) : | 1.27 |
Log Po/w (SILICOS-IT) : | 2.13 |
Consensus Log Po/w : | 1.87 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.76 |
Solubility : | 0.409 mg/ml ; 0.00176 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.43 |
Solubility : | 0.0869 mg/ml ; 0.000373 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.15 |
Solubility : | 0.167 mg/ml ; 0.000714 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.88 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P312-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
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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