Chemical : (17-Hydroxy-3-oxoandrost-4-en-15-yl)acetic acid
Casrn : 65423-15-6 |
MolName : (17-Hydroxy-3-oxoandrost-4-en-15-yl)acetic acid |
MolecularFormula : C21H30O4 |
Smiles : C[C@@](CC1)([C@H](C[C@@H]2CC(O)=O)O)[C@@H]2[C@H](CC2)[C@H]1[C@@](C)(CC1)C2=CC1=O |
InChI : InChI=1S/C21H30O4/c1-20-7-5-14(22)11-13(20)3-4-15-16(20)6-8-21(2)17(23)9-12(19(15)21)10-18(24)25/h11-12,15-17,19,23H,3-10H2,1-2H3,(H,24,25)/t12-,15+,16+,17-,19+,20+,21-/m1/s1 |
InChIK : JEFNUUSOAVNJKC-LSHCPWHQSA-N |
CanonicalSyTyLFy : 5f0458cda0cec9eb |
TotalMolweight : 346.465 |
Molweight : 346.465 |
MonoisotopicMass : 346.21441 |
CLogP : 2.9436 |
CLogS : -3.966 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 250.33 |
Relative PSA : 0.20884 |
PolarSurfaceArea : 74.6 |
Druglikeness : 1.5017 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48 |
Molecula Flexibility : 0.27146 |
Molecular Complexity : 0.93769 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 7 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 19 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |