(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-iodo-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
Formula:C20H24NO3I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-iodo-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol is a drug-like molecule.
| MolName | (4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-iodo-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol |
| MolecularFormula | C20H24NO3I |
| Smiles | O[C@](CC1)([C@@H](Cc2ccc3O)N(CC4CC4)CC4)[C@@]44c2c3O[C@H]4[C@H]1I |
| InChI | InChI=1S/C20H24INO3/c21-13-5-6-20(24)15-9-12-3-4-14(23)17-16(12)19(20,18(13)25-17)7-8-22(15)10-11-1-2-11/h3-4,11,13,15,18,23-24H,1-2,5-10H2/t13-,15-,18-,19-,20+/m0/s1 |
| InChIK | XEXVJJBUTPOPFH-XZWBYJIQSA-N |
| TotalMolweight | 453.315 |
| Molweight | 453.315 |
| MonoisotopicMass | 453.080092 |
| CLogP | 2.9536 |
| CLogS | -3.59 |
| H Acceptors | 4 |
| H Donors | 2 |
| TotalSurfaceArea | 245.94 |
| Relative PSA | 0.16162 |
| PolarSurfaceArea | 52.93 |
| Druglikeness | 4.6183 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.44 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 18 |
| Symmetricatoms | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-iodo-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol | 2 - (4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-7-iodo-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
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