Chemical : KDT-501
Casrn : 1374228-86-0 |
MolName : KDT-501 |
MolecularFormula : K.C21H33O5 |
Smiles : CC(C)CC[C@@H]([C@](C(CCC(C)C)=O)(C(O)=C1C(CC(C)C)=O)[O-])C1=O.[K+] |
InChI : InChI=1S/C21H33O5.K/c1-12(2)7-9-15-19(24)18(16(22)11-14(5)6)20(25)21(15,26)17(23)10-8-13(3)4;/h12-15,25H,7-11H2,1-6H3;/q-1;+1/t15-,21+;/m1./s1 |
InChIK : OBRIOHODJVKWGS-WSZABJOTSA-N |
CanonicalSyTyLFy : 75508db96341dc3d |
TotalMolweight : 404.586 |
Molweight : 365.488 |
MonoisotopicMass : 365.2328 |
CLogP : 1.3987 |
CLogS : -3.713 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 292.82 |
Relative PSA : 0.2271 |
PolarSurfaceArea : 94.5 |
Druglikeness : -1.3421 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB |
Shape Index : 0.46154 |
Molecula Flexibility : 0.64036 |
Molecular Complexity : 0.91945 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 18 |
Symmetricatoms : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |