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CAS No. : | 34208-98-5 | MDL No. : | MFCD30537534 |
Formula : | C20H30O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 350.45 | Pubchem ID : | - |
Synonyms : |
7-Hydroxylathyrol;7β-Hydroxylathyrol
|
Chemical Name : | (1aR,4aR,6S,7S,7aR,8R,10R,11aS,E)-4a,7,8,10-Tetrahydroxy-1,1,3,6-tetramethyl-9-methylene-1,1a,4a,5,6,7,7a,8,9,10,11,11a-dodecahydro-4H-cyclopenta[a]cyclopropa[f][11]annulen-4-one |
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 95.59 |
TPSA : | 97.99 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 : | No |
Log Kp (skin permeation) : | -7.81 cm/s |
Log Po/w (iLOGP) : | 2.41 |
Log Po/w (XLOGP3) : | 0.88 |
Log Po/w (WLOGP) : | 1.2 |
Log Po/w (MLOGP) : | 1.17 |
Log Po/w (SILICOS-IT) : | 1.37 |
Consensus Log Po/w : | 1.41 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.57 |
Solubility : | 0.949 mg/ml ; 0.00271 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.52 |
Solubility : | 1.05 mg/ml ; 0.003 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.64 |
Solubility : | 7.95 mg/ml ; 0.0227 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 5.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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