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CAS No. : | 2305-30-8 | MDL No. : | MFCD01311241 |
Formula : | C8H12O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XBZSBBLNHFMTEB-PHDIDXHHSA-N |
M.W : | 172.18 | Pubchem ID : | 12890857 |
Synonyms : |
|
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 42.0 |
TPSA : | 74.6 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) : | -6.87 cm/s |
Log Po/w (iLOGP) : | 0.91 |
Log Po/w (XLOGP3) : | 0.68 |
Log Po/w (WLOGP) : | 0.96 |
Log Po/w (MLOGP) : | 0.54 |
Log Po/w (SILICOS-IT) : | 0.29 |
Consensus Log Po/w : | 0.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.2 |
Solubility : | 10.8 mg/ml ; 0.0625 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.82 |
Solubility : | 2.59 mg/ml ; 0.015 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | 0.17 |
Solubility : | 255.0 mg/ml ; 1.48 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.55 |
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: |
* 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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