Chemical : (1beta,5alpha,17beta)-Androst-2-ene-1,17-diol
Casrn : 20112-26-9 |
MolName : (1beta,5alpha,17beta)-Androst-2-ene-1,17-diol |
MolecularFormula : C19H30O2 |
Smiles : C[C@](CC1)([C@@H](CC2)[C@H](CC[C@H]3CC=C4)[C@H]1[C@@]3(C)[C@@H]4O)[C@H]2O |
InChI : InChI=1S/C19H30O2/c1-18-11-10-15-13(14(18)8-9-16(18)20)7-6-12-4-3-5-17(21)19(12,15)2/h3,5,12-17,20-21H,4,6-11H2,1-2H3/t12-,13-,14-,15-,16+,17+,18-,19-/m0/s1 |
InChIK : RUUMDVOLWARSAZ-BAMGFKBFSA-N |
CanonicalSyTyLFy : 2c0d2a3afbada0e5 |
TotalMolweight : 290.445 |
Molweight : 290.445 |
MonoisotopicMass : 290.22458 |
CLogP : 3.1816 |
CLogS : -4.046 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 215.36 |
Relative PSA : 0.12166 |
PolarSurfaceArea : 40.46 |
Druglikeness : -1.0473 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47619 |
Molecula Flexibility : 0.17141 |
Molecular Complexity : 0.89853 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 8 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 19 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |