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CAS No. : | 93987-29-2 | MDL No. : | MFCD04406654 |
Formula : | C15H13N3O4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ILVCPQPMRPHZSG-UHFFFAOYSA-N |
M.W : | 331.35 | Pubchem ID : | 3269393 |
Synonyms : |
|
Chemical Name : | 2-Methyl-1-((2-methyl-5-nitrophenyl)sulfonyl)-1H-benzo[d]imidazole |
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.13 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 87.56 |
TPSA : | 106.16 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.01 cm/s |
Log Po/w (iLOGP) : | 2.18 |
Log Po/w (XLOGP3) : | 3.26 |
Log Po/w (WLOGP) : | 3.88 |
Log Po/w (MLOGP) : | 1.97 |
Log Po/w (SILICOS-IT) : | 0.09 |
Consensus Log Po/w : | 2.28 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.23 |
Solubility : | 0.0194 mg/ml ; 0.0000585 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.16 |
Solubility : | 0.00227 mg/ml ; 0.00000686 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.66 |
Solubility : | 0.00733 mg/ml ; 0.0000221 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.2 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2-Methyl-benzimidazol u. 4-Nitro-toluol-sulfonylchlorid-(2) in Dioxan in Ggw. v. Et3N; |
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