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CAS No. : | 104771-35-9 | MDL No. : | MFCD17168530 |
Formula : | C9H5ClN4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NIXVPQMMKUUEHU-UHFFFAOYSA-N |
M.W : | 204.62 | Pubchem ID : | 19839395 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 11 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 51.08 |
TPSA : | 54.5 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) : | -6.25 cm/s |
Log Po/w (iLOGP) : | 1.91 |
Log Po/w (XLOGP3) : | 1.83 |
Log Po/w (WLOGP) : | 1.79 |
Log Po/w (MLOGP) : | 0.9 |
Log Po/w (SILICOS-IT) : | 1.58 |
Consensus Log Po/w : | 1.6 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.78 |
Solubility : | 0.342 mg/ml ; 0.00167 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.59 |
Solubility : | 0.52 mg/ml ; 0.00254 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.26 |
Solubility : | 0.112 mg/ml ; 0.000547 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.31 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P273 | UN#: | N/A |
Hazard Statements: | H332-H412 | Packing Group: | N/A |
GHS Pictogram: |
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