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CAS No. : | 1353944-49-6 | MDL No. : | MFCD09953360 |
Formula : | C13H16INO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | N/A |
M.W : | 345.18 g/mol | Pubchem ID : | - |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 79.58 |
TPSA : | 29.54 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.2 cm/s |
Log Po/w (iLOGP) : | 3.06 |
Log Po/w (XLOGP3) : | 3.11 |
Log Po/w (WLOGP) : | 2.69 |
Log Po/w (MLOGP) : | 2.78 |
Log Po/w (SILICOS-IT) : | 2.82 |
Consensus Log Po/w : | 2.89 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.94 |
Solubility : | 0.0399 mg/ml ; 0.000116 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.4 |
Solubility : | 0.138 mg/ml ; 0.000399 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.9 |
Solubility : | 0.0436 mg/ml ; 0.000126 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.85 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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