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CAS No. : | 126534-87-0 | MDL No. : | MFCD09758970 |
Formula : | C8H7NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AYYCJLDODRZCOB-UHFFFAOYSA-N |
M.W : | 149.15 | Pubchem ID : | 10630670 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 39.92 |
TPSA : | 60.16 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) : | -6.42 cm/s |
Log Po/w (iLOGP) : | 0.89 |
Log Po/w (XLOGP3) : | 1.11 |
Log Po/w (WLOGP) : | 0.6 |
Log Po/w (MLOGP) : | 0.56 |
Log Po/w (SILICOS-IT) : | 1.13 |
Consensus Log Po/w : | 0.86 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.74 |
Solubility : | 2.74 mg/ml ; 0.0184 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.97 |
Solubility : | 1.61 mg/ml ; 0.0108 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.92 |
Solubility : | 1.81 mg/ml ; 0.0121 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.0 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280 | UN#: | N/A |
Hazard Statements: | H317 | 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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