Chemical : (1S,2S,3R)-2-Methyl-1-phenylbutane-1,3-diol
Casrn : 180061-09-0 |
MolName : (1S,2S,3R)-2-Methyl-1-phenylbutane-1,3-diol |
MolecularFormula : C11H16O2 |
Smiles : C[C@@H]([C@@H](C)O)[C@@H](c1ccccc1)O |
InChI : InChI=1S/C11H16O2/c1-8(9(2)12)11(13)10-6-4-3-5-7-10/h3-9,11-13H,1-2H3/t8-,9+,11-/m0/s1 |
InChIK : QHXAOJQLZHLLON-NGZCFLSTSA-N |
CanonicalSyTyLFy : 20cfc629b9febd71 |
TotalMolweight : 180.246 |
Molweight : 180.246 |
MonoisotopicMass : 180.11503 |
CLogP : 1.4543 |
CLogS : -1.872 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 147.98 |
Relative PSA : 0.17705 |
PolarSurfaceArea : 40.46 |
Druglikeness : -0.97579 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.5627 |
Molecular Complexity : 0.58275 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 3 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |