Chemical : Pexantel
Casrn : 10001-13-5 |
MolName : Pexantel |
MolecularFormula : C12H22N2O |
Smiles : CN(CC1)CCN1C(C1CCCCC1)=O |
InChI : InChI=1S/C12H22N2O/c1-13-7-9-14(10-8-13)12(15)11-5-3-2-4-6-11/h11H,2-10H2,1H3 |
InChIK : FRSIMZWJVMLPAI-UHFFFAOYSA-N |
CanonicalSyTyLFy : 5f7b5a2a7d184ffc |
TotalMolweight : 210.32 |
Molweight : 210.32 |
MonoisotopicMass : 210.173213 |
CLogP : 1.3436 |
CLogS : -0.984 |
H Acceptors : 3 |
TotalSurfaceArea : 173.45 |
Relative PSA : 0.11611 |
PolarSurfaceArea : 23.55 |
Druglikeness : 3.9217 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.3868 |
Molecular Complexity : 0.55303 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 12 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |