Chemical : (4aS)-4a-(2-Dimethylaminoethyl)-5-hydroxy-3,6-dimethoxyphenanthren-2-one
Casrn : 100009-92-5 |
MolName : (4aS)-4a-(2-Dimethylaminoethyl)-5-hydroxy-3,6-dimethoxyphenanthren-2-one |
MolecularFormula : C20H23NO4 |
Smiles : CN(C)CC[C@](C=C1OC)(C(C=Cc2ccc3OC)=CC1=O)c2c3O |
InChI : InChI=1S/C20H23NO4/c1-21(2)10-9-20-12-17(25-4)15(22)11-14(20)7-5-13-6-8-16(24-3)19(23)18(13)20/h5-8,11-12,23H,9-10H2,1-4H3/t20-/m0/s1 |
InChIK : PALPXQDXPRFGCV-FQEVSTJZSA-N |
CanonicalSyTyLFy : a674c84886141c04 |
TotalMolweight : 341.406 |
Molweight : 341.406 |
MonoisotopicMass : 341.162709 |
CLogP : 1.9357 |
CLogS : -2.62 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 263.55 |
Relative PSA : 0.18854 |
PolarSurfaceArea : 59 |
Druglikeness : 4.6216 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4 |
Molecula Flexibility : 0.35276 |
Molecular Complexity : 0.9583 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
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