Chemical : (17beta)-3-Methoxyestra-1,3,5(10)-triene-6,17-diol
Casrn : 109835-83-8 |
MolName : (17beta)-3-Methoxyestra-1,3,5(10)-triene-6,17-diol |
MolecularFormula : C19H26O3 |
Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC3O)[C@H]1c(cc1)c3cc1OC)[C@H]2O |
InChI : InChI=1S/C19H26O3/c1-19-8-7-13-12-4-3-11(22-2)9-15(12)17(20)10-14(13)16(19)5-6-18(19)21/h3-4,9,13-14,16-18,20-21H,5-8,10H2,1-2H3/t13-,14+,16+,17?,18-,19+/m1/s1 |
InChIK : SGKSNEXYMMIQKE-XPCINHBOSA-N |
CanonicalSyTyLFy : 4d7bcbdf212f8acf |
TotalMolweight : 302.412 |
Molweight : 302.412 |
MonoisotopicMass : 302.188195 |
CLogP : 3.4263 |
CLogS : -3.786 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 221.69 |
Relative PSA : 0.16329 |
PolarSurfaceArea : 49.69 |
Druglikeness : 0.2045 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.17279 |
Molecular Complexity : 0.90602 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 6 |
Rotatable Bond : 1 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 16 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |