(12-Ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl)methanol
PubChem CID: 5088912
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CC3CCC4CCC12C4C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | CCCCNCCCC5CC9CCO))C6Ncc9cccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Strychnos alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1CC3CCN4CCC12C4C3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl)methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26N2O |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1CC3CCN4CCC21C4C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAQGZHFLASTWAV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6842105263157895 |
| Rotatable Bond Count | 2.0 |
| Synonyms | pareirine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, cNC |
| Compound Name | (12-Ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl)methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.205 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.605984181818182 |
| Inchi | InChI=1S/C19H26N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h3-6,12-14,17-18,20,22H,2,7-11H2,1H3 |
| Smiles | CCC1CN2CCC34C2CC1C(C3NC5=CC=CC=C45)CO |
| 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 Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients