Deoxypeganine
PubChem CID: 442894
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| Compound Synonyms | Deoxypeganine, Desoxypeganine, 3-Deoxyvasicine, 495-59-0, Deoxypeganin, 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline, A3P6YTL6RH, DEOXYLINARINE, DEOXYVASICINE, PEGENE, 1H,2H,3H,9H-PYRROLO[2,1-B]QUINAZOLINE, VASICINE, DEOXY-, CHEBI:4428, CHEMBL355821, DTXSID40197807, Pyrrolo(2,1-b)quinazoline, 1,2,3,9-tetrahydro-, Deoxyvasicine, DesoxyPeganin, Desoxypeganine, Pegene, 1,2,3,9-TETRAHYDROPYRROLO(2,1-B)QUINAZOLINE, 3-Deoxypeganine, SR-01000783332, pyrrolo[2,1-b]quinazoline, 1,2,3,9-tetrahydro-, hydrochloride, Spectrum2_001690, Spectrum3_001158, Spectrum4_001977, Spectrum5_000927, UNII-A3P6YTL6RH, 1,2,3,9-Tetrahydro-pyrrolo[2,1-b]quinazoline, BSPBio_002715, KBioGR_002479, SPBio_001620, SCHEMBL3387188, KBio3_002215, DTXCID60120298, HMS1672N18, ALBB-021365, BBL010599, BDBM50289102, STK801663, AKOS000591523, SDCCGMLS-0066767.P001, DA-49583, HY-108048, CS-0027228, EN300-186641, AB00830873-04, AB00830873-05, SR-01000783332-4, BRD-K13819402-001-01-5, BRD-K13819402-003-02-9, BRD-K13819402-003-06-0, BRD-K13819402-003-10-2, Q27106379 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 15.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Quinazoline alkaloids |
| Deep Smiles | CCC=NccCN6C9)))cccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Diazanaphthalenes |
| Scaffold Graph Node Level | C1CCC2NC3CCCN3CC2C1 |
| Classyfire Subclass | Benzodiazines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P37136, P22303, n.a. |
| Iupac Name | 1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT204 |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12N2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CN1CCCC1=N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUFQLZTXIWKION-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3636363636363636 |
| Logs | -1.589 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.799 |
| Synonyms | deoxypeganine, desoxypeganine |
| Esol Class | Very soluble |
| Functional Groups | cN=C(C)N(C)C |
| Compound Name | Deoxypeganine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 172.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.1 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 172.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8730706615384616 |
| Inchi | InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2 |
| Smiles | C1CC2=NC3=CC=CC=C3CN2C1 |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Peganum Harmala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all