Chemical : (17beta)-17-Hydroxyandrost-4-ene-3,6-dione
Casrn : 570-94-5 |
MolName : (17beta)-17-Hydroxyandrost-4-ene-3,6-dione |
MolecularFormula : C19H26O3 |
Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC3=O)[C@H]1[C@@](C)(CC1)C3=CC1=O)[C@H]2O |
InChI : InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,17,22H,3-8,10H2,1-2H3/t12-,13+,14-,17-,18-,19+/m1/s1 |
InChIK : HRCFICFHZXGNIJ-XKVKIMKSSA-N |
CanonicalSyTyLFy : c998fad70cb14428 |
TotalMolweight : 302.412 |
Molweight : 302.412 |
MonoisotopicMass : 302.188195 |
CLogP : 2.7878 |
CLogS : -3.713 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 217.72 |
Relative PSA : 0.17996 |
PolarSurfaceArea : 54.37 |
Druglikeness : 2.0532 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.15891 |
Molecular Complexity : 0.92262 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 16 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |