Chemical : (1,6-Dimethyl-8,9-didehydroergolin-8-yl)methanol
Casrn : 1935-35-9 |
MolName : (1,6-Dimethyl-8,9-didehydroergolin-8-yl)methanol |
MolecularFormula : C17H20N2O |
Smiles : Cn1c2cccc([C@H]3C=C(CO)CN(C)[C@@H]3C3)c2c3c1 |
InChI : InChI=1S/C17H20N2O/c1-18-8-11(10-20)6-14-13-4-3-5-15-17(13)12(7-16(14)18)9-19(15)2/h3-6,9,14,16,20H,7-8,10H2,1-2H3/t14-,16+/m1/s1 |
InChIK : PIMLPPPCQFPRCC-ZBFHGGJFSA-N |
CanonicalSyTyLFy : 865e581939e8f194 |
TotalMolweight : 268.359 |
Molweight : 268.359 |
MonoisotopicMass : 268.157563 |
CLogP : 2.2246 |
CLogS : -2 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 202.22 |
Relative PSA : 0.11631 |
PolarSurfaceArea : 28.4 |
Druglikeness : 4.4376 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.17428 |
Molecular Complexity : 0.93257 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 9 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
BasicNitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |