Chemical : (17alpha)-17-Hydroxy-19-norpregn-4-en-20-yne-3,6-dione
Casrn : 67696-78-0 |
MolName : (17alpha)-17-Hydroxy-19-norpregn-4-en-20-yne-3,6-dione |
MolecularFormula : C20H24O3 |
Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC3=O)[C@H]1[C@@H](CC1)C3=CC1=O)[C@@]2(C#C)O |
InChI : InChI=1S/C20H24O3/c1-3-20(23)9-7-17-15-11-18(22)16-10-12(21)4-5-13(16)14(15)6-8-19(17,20)2/h1,10,13-15,17,23H,4-9,11H2,2H3/t13-,14+,15+,17+,19+,20+/m1/s1 |
InChIK : GFUSEGGPVQNTTK-CHRHDFOUSA-N |
CanonicalSyTyLFy : 2d635e6f2b4e2dc8 |
TotalMolweight : 312.408 |
Molweight : 312.408 |
MonoisotopicMass : 312.172545 |
CLogP : 2.3752 |
CLogS : -3.969 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 229.27 |
Relative PSA : 0.17089 |
PolarSurfaceArea : 54.37 |
Druglikeness : 2.1633 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.52174 |
Molecula Flexibility : 0.14662 |
Molecular Complexity : 0.9334 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 15 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |