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 |
|---|---|---|---|---|---|---|
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |