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CAS No. : | 383133-28-6 | MDL No. : | MFCD02664509 |
Formula : | C9H6INO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LLSYKFHQMUBJCF-UHFFFAOYSA-N |
M.W : | 287.05 | Pubchem ID : | 2039940 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 57.98 |
TPSA : | 53.09 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.95 cm/s |
Log Po/w (iLOGP) : | 1.44 |
Log Po/w (XLOGP3) : | 2.96 |
Log Po/w (WLOGP) : | 2.47 |
Log Po/w (MLOGP) : | 1.94 |
Log Po/w (SILICOS-IT) : | 2.83 |
Consensus Log Po/w : | 2.33 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.85 |
Log S (ESOL) : | -3.93 |
Solubility : | 0.0337 mg/ml ; 0.000117 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.74 |
Solubility : | 0.0525 mg/ml ; 0.000183 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.6 |
Solubility : | 0.0718 mg/ml ; 0.00025 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 1.73 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | |
Hazard Statements: | H317-H319 | Packing Group: | |
GHS Pictogram: |
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