Chemical : Potassium glycyrrhetinate
Casrn : 85985-61-1 |
MolName : Potassium glycyrrhetinate |
MolecularFormula : K.C30H45O4 |
Smiles : CC(C)([C@H](CC[C@@]1(C)[C@](C)(CC[C@@](C)(CC2)[C@H]3C[C@@]2(C)C([O-])=O)C3=C2)[C@](C)(CC3)[C@H]1C2=O)[C@H]3O.[K+] |
InChI : InChI=1S/C30H46O4.K/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6;/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34);/q;+1/p-1/t19-,21+,22+,23+,26+,27-,28-,29+,30+;/m0./s1 |
InChIK : PWEZHTCCMJFGJY-KNNAGQKVSA-M |
CanonicalSyTyLFy : ba7cb4fbbae5f1c2 |
TotalMolweight : 508.781 |
Molweight : 469.683 |
MonoisotopicMass : 469.331785 |
CLogP : 3.2799 |
CLogS : -5.78 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 342.21 |
Relative PSA : 0.15622 |
PolarSurfaceArea : 77.43 |
Druglikeness : -0.68348 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.41176 |
Molecula Flexibility : 0.23054 |
Molecular Complexity : 1.0153 |
Fragments : 2 |
Non HAtoms : 34 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 9 |
Rotatable Bond : 1 |
Rings Closures : 5 |
Small Rings : 5 |
Sp3Atoms : 28 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |