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CAS No. : | 2816-12-8 | MDL No. : | MFCD00196817 |
Formula : | C6H9NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | XNCNNYXFGGTEMT-UHFFFAOYSA-N |
M.W : | 143.14 | Pubchem ID : | 102885 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 37.43 |
TPSA : | 55.4 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) : | -6.53 cm/s |
Log Po/w (iLOGP) : | 1.16 |
Log Po/w (XLOGP3) : | 0.9 |
Log Po/w (WLOGP) : | -0.1 |
Log Po/w (MLOGP) : | 0.26 |
Log Po/w (SILICOS-IT) : | 0.54 |
Consensus Log Po/w : | 0.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.23 |
Solubility : | 8.46 mg/ml ; 0.0591 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.65 |
Solubility : | 3.22 mg/ml ; 0.0225 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.85 |
Solubility : | 20.3 mg/ml ; 0.142 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.24 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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