Cathine
PubChem CID: 441457
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| Compound Synonyms | Cathine, Pseudonorephedrine, (+)-Norpseudoephedrine, Exponcit, Katine, D-Cathine, Norpseudoephedrine, Cathinum, Minusine, psi-Norephedrine, 492-39-7, d-Norpseudoephedrine, d-Nor-psi-ephedrine, D-(+)-Norephedrine, Racemic norpseudoephedrine, 36393-56-3, Cathine [INN], (1S,2S)-2-amino-1-phenylpropan-1-ol, d-Phenylpropanolamine, CATINA, dl-Nor-psi-ephedrine, threo-1-Phenyl-1-hydroxy-2-aminopropane, threo-2-Amino-1-hydroxy-1-phenylpropane, Norpseudoephedrine, d-, (+)-Norephedrin, D-(+)-Norpseudoephedrine, .OMEGA.-NOREPHEDRINE, Norpseudoephedrine, (+-)-, 27A0HLC3HH, E1L4ZW2F8O, (1S,2S)-Pseudonorephedrine, CHEBI:4109, NIOSH/RC9110000, 37577-28-9, Cathine (INN), l-Nor-psi-ephedrine, (1S,2S)-2-amino-1-phenyl-1-propanol, (1S,2S)-2-amino-1-phenyl-propan-1-ol, THREO-2-AMINO-1-PHENYLPROPAN-1-OL, RC91100000, l-Nor-psi-ephedrin [German], Benzenemethanol, alpha-((1S)-1-aminoethyl)-, (alphaS)-, Cathina, Benzenemethanol, .alpha.-[(1S)-1-aminoethyl]-, (.alpha.S)-, l-Nor-psi-ephedrin, (1S,2S)-(+)-norpseudoephedrine, Norpseudoephedrine, (+)-, Cathinum [INN-Latin], Cathina [INN-Spanish], UNII-27A0HLC3HH, UNII-E1L4ZW2F8O, Benzenemethanol, .alpha.-(1-aminoethyl)-, [S-(R*,R*)]-, Cathin, BENZENEMETHANOL, .ALPHA.-(1-AMINOETHYL)-, (S-(R*,R*))-, BENZENEMETHANOL, .ALPHA.-((1S)-1-AMINOETHYL)-, (.ALPHA.S)-, (R*,R*)-alpha-(1-Aminoethyl)benzyl alcohol, Nor-psi-ephedrine, d-Norpseudoephedrin, EINECS 207-754-1, EINECS 253-014-6, BRN 2802895, (+)-Pseudonorephedrine, CATHINE [MART.], Constituent of Khat plant, NCGC00016416-01, CATHINE [WHO-DD], CAS-154-41-6, Norpseudoephedrine (cathine), SCHEMBL34132, 4-13-00-01874 (Beilstein Handbook Reference), NORPSEUDOEPHEDRINE [MI], 492-39-7 (free base), DEA No. 1230, Phenylpropanolamine d-threo-form, BENZENEMETHANOL, .ALPHA.-((1R)-1-AMINOETHYL)-, (.ALPHA.R)-REL-, CATHINE, (+/-)-, CHEMBL1412041, D-Norpseudoephedrine (D-Cathine), DTXSID20889399, DTXSID50889347, (+/-)-NORPSEUDOEPHEDRINE, Benzenemethanol, alpha-((1R)-1-aminoethyl)-, (alphaR)-rel-, BDBM50405615, PDSP1_001353, PDSP2_001337, AKOS015891205, DB01486, AS-30504, 2-Amino-1-phenyl-1-propanol, (+)- #, NS00098693, PHENYLPROPANOLAMINE D-THREO-FORM [MI], C08300, D07627, A823766, Q423797, Benzenemethanol, alpha-(1-aminoethyl)-, (R*,R*)-, (1S,2S)-(+)-Norpseudoephedrine, >=98.0% (NT) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylalanine-derived alkaloids |
| Deep Smiles | O[C@@H]cccccc6))))))[C@@H]N)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P10938, P02545, Q16665, P02791, Q92830, n.a. |
| Iupac Name | (1S,2S)-2-amino-1-phenylpropan-1-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT483, NPT211 |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H13NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DLNKOYKMWOXYQA-IONNQARKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -0.798 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.137 |
| Synonyms | (+)-norpseudoephedrine, cathine, ephedrine, nor, pseudo |
| Esol Class | Very soluble |
| Functional Groups | CN, CO |
| Compound Name | Cathine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 151.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 151.1 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 151.21 |
| 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 | -1.572032163636363 |
| Inchi | InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1 |
| Smiles | C[C@@H]([C@H](C1=CC=CC=C1)O)N |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Catha Edulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ephedra Equisetina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ephedra Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eulophia Spectabilis (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all