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CAS No. : | 66575-29-9 | MDL No. : | MFCD00082317 |
Formula : | C22H34O7 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OHCQJHSOBUTRHG-KGGHGJDLSA-N |
M.W : | 410.50 | Pubchem ID : | 47936 |
Synonyms : |
Coleonol;Colforsin;NSC 375489;NSC 357088;L 75-1362B;HL 362
|
Num. heavy atoms : | 29 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.82 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 106.7 |
TPSA : | 113.29 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -8.09 cm/s |
Log Po/w (iLOGP) : | 2.76 |
Log Po/w (XLOGP3) : | 1.0 |
Log Po/w (WLOGP) : | 1.52 |
Log Po/w (MLOGP) : | 0.81 |
Log Po/w (SILICOS-IT) : | 2.41 |
Consensus Log Po/w : | 1.7 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.82 |
Solubility : | 0.625 mg/ml ; 0.00152 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.97 |
Solubility : | 0.442 mg/ml ; 0.00108 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.78 |
Solubility : | 0.675 mg/ml ; 0.00164 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 5.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H312 | Packing Group: | N/A |
GHS Pictogram: |
* 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.