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CAS No. : | 1801787-56-3 | MDL No. : | MFCD28411621 |
Formula : | C29H32F3N5O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DJOVLOYCGXNVPI-UHFFFAOYSA-N |
M.W : | 555.59 | Pubchem ID : | 91623360 |
Synonyms : |
|
Num. heavy atoms : | 40 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 157.95 |
TPSA : | 80.91 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.11 cm/s |
Log Po/w (iLOGP) : | 4.0 |
Log Po/w (XLOGP3) : | 2.22 |
Log Po/w (WLOGP) : | 3.56 |
Log Po/w (MLOGP) : | 2.58 |
Log Po/w (SILICOS-IT) : | 4.64 |
Consensus Log Po/w : | 3.4 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.49 |
Solubility : | 0.0181 mg/ml ; 0.0000325 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -3.55 |
Solubility : | 0.155 mg/ml ; 0.000279 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -8.37 |
Solubility : | 0.00000238 mg/ml ; 0.0000000043 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.95 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H315 | Packing Group: | N/A |
GHS Pictogram: |
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