In ZINC since | Heavy atoms | Benign functionality |
---|---|---|
April 13th, 2010 | 27 | No |
Popular Name: [3-hydroxy-5-[3-[3-hydroxy-5-(trimethylammonio)phenoxy]propoxy]phenyl]-trimethyl-ammonium [3-hydroxy-5-[3-[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) | -4.64 | 8.32 | -72.54 | 2 | 6 | 2 | 59 | 376.497 | 8 | ↓ |
Hi High (pH 8-9.5) | -4.64 | 9.08 | -71.48 | 1 | 6 | 1 | 62 | 375.489 | 8 | ↓ |
Hi High (pH 8-9.5) | -4.64 | 9.83 | -87.63 | 0 | 6 | 0 | 65 | 374.481 | 8 | ↓ |
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 | 718 | 0.32 | Binding ≤ 10μM |
Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
---|---|---|---|---|---|
ACES_BOVIN | P23795 | Acetylcholinesterase, Bovin | 0.49 | 0.48 | Binding ≤ 1μM |
CHLE_HORSE | P81908 | Cholinesterase, Horse | 718 | 0.32 | Binding ≤ 1μM |
ACES_BOVIN | P23795 | Acetylcholinesterase, Bovin | 0.49 | 0.48 | Binding ≤ 10μM |
CHLE_HORSE | P81908 | Cholinesterase, Horse | 718 | 0.32 | Binding ≤ 10μM |
Description | Species |
---|---|
Neurotransmitter Clearance In The Synaptic Cleft | |
Synthesis of PC |