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CAS No. : | 63610-08-2 | MDL No. : | |
Formula : | C18H17NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AYDXAULLCROVIT-UHFFFAOYSA-N |
M.W : | 295.33 | Pubchem ID : | 107641 |
Synonyms : |
Ibustrin;K 3920
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 87.7 |
TPSA : | 57.61 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.88 cm/s |
Log Po/w (iLOGP) : | 2.4 |
Log Po/w (XLOGP3) : | 3.13 |
Log Po/w (WLOGP) : | 2.89 |
Log Po/w (MLOGP) : | 2.87 |
Log Po/w (SILICOS-IT) : | 3.17 |
Consensus Log Po/w : | 2.89 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.78 |
Solubility : | 0.0487 mg/ml ; 0.000165 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.01 |
Solubility : | 0.0289 mg/ml ; 0.0000979 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.9 |
Solubility : | 0.00375 mg/ml ; 0.0000127 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.45 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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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