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CAS No. : | 2377605-87-1 | MDL No. : | MFCD25953900 |
Formula : | C6H4BClFNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UEJOGYMQGOQMKO-UHFFFAOYSA-N |
M.W : | 219.36 | Pubchem ID : | 75486132 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 50.06 |
TPSA : | 86.28 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.66 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 1.38 |
Log Po/w (WLOGP) : | 0.49 |
Log Po/w (MLOGP) : | 0.22 |
Log Po/w (SILICOS-IT) : | -1.69 |
Consensus Log Po/w : | 0.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.25 |
Solubility : | 1.22 mg/ml ; 0.00556 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.8 |
Solubility : | 0.352 mg/ml ; 0.0016 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.57 |
Solubility : | 5.88 mg/ml ; 0.0268 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.38 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 | UN#: | |
Hazard Statements: | H302-H315-H319 | Packing Group: | |
GHS Pictogram: |
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