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CAS No. : | 350997-39-6 | MDL No. : | MFCD01993639 |
Formula : | C9H6Cl2N2OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HSSHUDKWJRJKPV-UHFFFAOYSA-N |
M.W : | 261.13 | Pubchem ID : | 874733 |
Synonyms : |
OGG1-IN-O8;O8 OGG1 Inhibitor-Bio-X;OGG1 Inhibitor O8
|
Chemical Name : | 3,4-Dichlorobenzo[b]thiophene-2-carbohydrazide |
Num. heavy atoms : | 15 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 62.74 |
TPSA : | 83.36 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.72 cm/s |
Log Po/w (iLOGP) : | 1.07 |
Log Po/w (XLOGP3) : | 3.06 |
Log Po/w (WLOGP) : | 2.81 |
Log Po/w (MLOGP) : | 2.61 |
Log Po/w (SILICOS-IT) : | 3.24 |
Consensus Log Po/w : | 2.56 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.7 |
Solubility : | 0.0522 mg/ml ; 0.0002 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.48 |
Solubility : | 0.0087 mg/ml ; 0.0000333 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.22 |
Solubility : | 0.0158 mg/ml ; 0.0000604 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.48 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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