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 |
---|---|---|---|---|---|---|
10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |