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CAS No. : | 97-18-7 | MDL No. : | |
Formula : | C12H6Cl4O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JFIOVJDNOJYLKP-UHFFFAOYSA-N |
M.W : | 356.05 | Pubchem ID : | 2406 |
Synonyms : |
CP 3438;Actamer;Lorothidol;Bitin;NSC 47129;NSC 9872
|
Chemical Name : | 6,6'-Thiobis(2,4-dichlorophenol) |
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 81.09 |
TPSA : | 65.76 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.36 cm/s |
Log Po/w (iLOGP) : | 3.08 |
Log Po/w (XLOGP3) : | 5.79 |
Log Po/w (WLOGP) : | 5.86 |
Log Po/w (MLOGP) : | 5.06 |
Log Po/w (SILICOS-IT) : | 5.15 |
Consensus Log Po/w : | 4.99 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.03 |
Solubility : | 0.000332 mg/ml ; 0.000000932 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.94 |
Solubility : | 0.0000408 mg/ml ; 0.000000115 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -6.3 |
Solubility : | 0.00018 mg/ml ; 0.000000506 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.45 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P301+P312+P330 | 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.