(1S,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol
PubChem CID: 11183706
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | OC[C@]O)CCN[C@H]5CCC5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO2 |
| Scaffold Graph Node Bond Level | C1CC2CCCN2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVBVPQCRUAZHFR-JGVFFNPUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.725 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.801 |
| Synonyms | curassanecine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | (1S,8S)-1-(hydroxymethyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 157.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 157.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 157.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.4085206000000002 |
| Inchi | InChI=1S/C8H15NO2/c10-6-8(11)3-5-9-4-1-2-7(8)9/h7,10-11H,1-6H2/t7-,8+/m0/s1 |
| Smiles | C1C[C@H]2[C@@](CCN2C1)(CO)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Source_db:cmaup_ingredients