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CAS No. : | 6879-01-2 | MDL No. : | MFCD11111456 |
Formula : | C22H33NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GYOGHROCTSEKDY-JJDZUBOLSA-N |
M.W : | 375.50 | Pubchem ID : | 100781 |
Synonyms : |
Tuberostemonine;NSC 366235;Tuberostemonine, NSC 366235
|
Chemical Name : | (2S,31R,7AR,8R,8aS,11S,11aS,11bR)-8-Ethyl-11-methyl-2-((2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl)dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one |
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.91 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 106.68 |
TPSA : | 55.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.82 cm/s |
Log Po/w (iLOGP) : | 3.51 |
Log Po/w (XLOGP3) : | 3.9 |
Log Po/w (WLOGP) : | 2.63 |
Log Po/w (MLOGP) : | 3.33 |
Log Po/w (SILICOS-IT) : | 2.26 |
Consensus Log Po/w : | 3.13 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.49 |
Solubility : | 0.0121 mg/ml ; 0.0000321 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.77 |
Solubility : | 0.00636 mg/ml ; 0.0000169 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.67 |
Solubility : | 0.812 mg/ml ; 0.00216 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.85 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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.
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