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CAS No. : | 172611-77-7 | MDL No. : | MFCD00797876 |
Formula : | C39H42N2O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HMGGDHLJBRXJCV-YTTGMZPUSA-N |
M.W : | 666.76 | Pubchem ID : | 135742653 |
Synonyms : |
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Num. heavy atoms : | 49 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 15 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 185.1 |
TPSA : | 148.1 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.88 cm/s |
Log Po/w (iLOGP) : | 3.82 |
Log Po/w (XLOGP3) : | 6.32 |
Log Po/w (WLOGP) : | 6.44 |
Log Po/w (MLOGP) : | 3.11 |
Log Po/w (SILICOS-IT) : | 6.81 |
Consensus Log Po/w : | 5.3 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 2.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -7.24 |
Solubility : | 0.0000386 mg/ml ; 0.0000000579 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -9.22 |
Solubility : | 0.000000402 mg/ml ; 0.0000000006 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -10.66 |
Solubility : | 0.0000000145 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 5.63 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |