Chemical : 1-(2-Dimethylaminoethyl)-3,6,7-trimethoxyphenanthren-4-ol
Casrn : 100009-99-2 |
MolName : 1-(2-Dimethylaminoethyl)-3,6,7-trimethoxyphenanthren-4-ol |
MolecularFormula : C21H25NO4 |
Smiles : CN(C)CCc(c1ccc(cc(c(OC)c2)OC)c2c11)cc(OC)c1O |
InChI : InChI=1S/C21H25NO4/c1-22(2)9-8-14-11-19(26-5)21(23)20-15(14)7-6-13-10-17(24-3)18(25-4)12-16(13)20/h6-7,10-12,23H,8-9H2,1-5H3 |
InChIK : HVZVJBZDWBORKU-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9f4cff9e88aea30f |
TotalMolweight : 355.433 |
Molweight : 355.433 |
MonoisotopicMass : 355.178359 |
CLogP : 3.5457 |
CLogS : -4.212 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 277.93 |
Relative PSA : 0.16785 |
PolarSurfaceArea : 51.16 |
Druglikeness : 2.9337 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.23997 |
Molecular Complexity : 0.88286 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 14 |
Sp3Atoms : 12 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
---|---|---|---|---|---|---|
100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |