| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 13th, 2010 | 28 | No |
Popular Name: [3-hydroxy-5-[4-[3-hydroxy-5-(trimethylammonio)phenoxy]butoxy]phenyl]-trimethyl-ammonium [3-hydroxy-5-[4-[3-hydroxy-5-(tr…
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | -4.49 | 9.1 | -71.76 | 2 | 6 | 2 | 59 | 390.524 | 9 | ↓ |
| Hi High (pH 8-9.5) | -4.49 | 9.86 | -72.01 | 1 | 6 | 1 | 62 | 389.516 | 9 | ↓ |
| Hi High (pH 8-9.5) | -4.49 | 10.61 | -80.82 | 0 | 6 | 0 | 65 | 388.508 | 9 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES-10-E | Acetylcholinesterase (cluster #10 Of 12), Eukaryotic | Eukaryotes | 0 | 0.00 | Binding ≤ 10μM |
| CHLE-1-E | Butyrylcholinesterase (cluster #1 Of 7), Eukaryotic | Eukaryotes | 715 | 0.31 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ACES_BOVIN | P23795 | Acetylcholinesterase, Bovin | 0.17 | 0.49 | Binding ≤ 1μM |
| CHLE_HORSE | P81908 | Cholinesterase, Horse | 715 | 0.31 | Binding ≤ 1μM |
| ACES_BOVIN | P23795 | Acetylcholinesterase, Bovin | 0.17 | 0.49 | Binding ≤ 10μM |
| CHLE_HORSE | P81908 | Cholinesterase, Horse | 715 | 0.31 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Neurotransmitter Clearance In The Synaptic Cleft | |
| Synthesis of PC |
