CID 442109
PubChem CID: 442109
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| Compound Synonyms | Ibogamine, (1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene, 481-87-8, (-)-Ibogamin, CHEMBL467828, LRLCVRYKAFDXKU-DYIBVVGTSA-N, C09215 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 19.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C2CCC2CC3CCC2C1C3 |
| Np Classifier Class | Iboga type |
| Deep Smiles | CC[C@H]C[C@@H]CN[C@@H]6[C@@H]C6)c[nH]ccc5CC%10)))cccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Ibogan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C2CCN2CC3CCC2C1C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 408.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,15S,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCC1N(CC3)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRLCVRYKAFDXKU-DYIBVVGTSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.015 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.316 |
| Synonyms | ibogamine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c[nH]c |
| Compound Name | CID 442109 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.194 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 280.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.318215857142857 |
| Inchi | InChI=1S/C19H24N2/c1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h3-6,12-13,16,19-20H,2,7-11H2,1H3/t12-,13-,16-,19-/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Alternifolia (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Tabernaemontana Calcarea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tabernaemontana Dichotoma (Plant) Rel Props:Reference:ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Reference:ISBN:9788185042053; ISBN:9788185042114; ISBN:9788185042138