Chemical : (17alpha)-11-Hydroperoxy-17-hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile
Casrn : 106111-43-7 |
MolName : (17alpha)-11-Hydroperoxy-17-hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile |
MolecularFormula : C20H25NO4 |
Smiles : C[C@](CC1OO)([C@@H](CC2)[C@H](CC3)C1=C(CC1)C3=CC1=O)[C@@]2(CC#N)O |
InChI : InChI=1S/C20H25NO4/c1-19-11-17(25-24)18-14-5-3-13(22)10-12(14)2-4-15(18)16(19)6-7-20(19,23)8-9-21/h10,15-17,23-24H,2-8,11H2,1H3/t15-,16-,17?,19+,20-/m1/s1 |
InChIK : RLOFVNFCBUJNAR-LUZHGSLDSA-N |
CanonicalSyTyLFy : b064092d927a13b1 |
TotalMolweight : 343.421 |
Molweight : 343.421 |
MonoisotopicMass : 343.178359 |
CLogP : 2.5791 |
CLogS : -4.037 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 249.95 |
Relative PSA : 0.25125 |
PolarSurfaceArea : 90.55 |
Druglikeness : -5.3767 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : peroxo |
Shape Index : 0.52 |
Molecula Flexibility : 0.24899 |
Molecular Complexity : 0.97272 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 5 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 17 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
2 Click to Load Molecule - (17alpha)-11-Hydroperoxy-17-hydroxy-3-oxo-19-norpregna-4,9-diene-21-nitrile
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