Chemical : (1S,2R,3S)-1-(4-Chlorophenyl)-2-methyl-3-phenylpropane-1,3-diol
Casrn : 918799-05-0 |
MolName : (1S,2R,3S)-1-(4-Chlorophenyl)-2-methyl-3-phenylpropane-1,3-diol |
MolecularFormula : C16H17O2Cl |
Smiles : C[C@H]([C@@H](c1ccccc1)O)[C@@H](c(cc1)ccc1Cl)O |
InChI : InChI=1S/C16H17ClO2/c1-11(15(18)12-5-3-2-4-6-12)16(19)13-7-9-14(17)10-8-13/h2-11,15-16,18-19H,1H3/t11-,15+,16+/m1/s1 |
InChIK : FNILULMJTKCPGR-RLCCDNCMSA-N |
CanonicalSyTyLFy : a8cf3eb4c87b7241 |
TotalMolweight : 276.762 |
Molweight : 276.762 |
MonoisotopicMass : 276.091707 |
CLogP : 2.9995 |
CLogS : -3.324 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 210.9 |
Relative PSA : 0.12423 |
PolarSurfaceArea : 40.46 |
Druglikeness : 0.55857 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63158 |
Molecula Flexibility : 0.50305 |
Molecular Complexity : 0.68976 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 3 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |