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CAS No. : | 54-05-7 | MDL No. : | |
Formula : | - | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WHTVZRBIWZFKQO-UHFFFAOYSA-N |
M.W : | - | Pubchem ID : | 2719 |
Synonyms : |
Chloroquine
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 97.41 |
TPSA : | 28.16 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.96 cm/s |
Log Po/w (iLOGP) : | 3.95 |
Log Po/w (XLOGP3) : | 4.63 |
Log Po/w (WLOGP) : | 4.62 |
Log Po/w (MLOGP) : | 3.2 |
Log Po/w (SILICOS-IT) : | 4.32 |
Consensus Log Po/w : | 4.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.55 |
Solubility : | 0.00905 mg/ml ; 0.0000283 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.95 |
Solubility : | 0.00361 mg/ml ; 0.0000113 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.92 |
Solubility : | 0.0000386 mg/ml ; 0.000000121 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.76 |
Signal Word: | Class: | ||
Precautionary Statements: | UN#: | ||
Hazard Statements: | Packing Group: |
* 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.
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