| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 1st, 2009 | 11 | Yes |
Popular Name: ibotenic acid ibotenic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 2552-55-8 , 60573-88-8
(±)-Ibotenic acid monohydrate, 95%
2552-55-8; C10600; Ibotenic acid
5-Isoxazoleacetic acid, -alpha--amino-2,3-dihydro-3-oxo- (9CI)
| 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) | -3.16 | -2.03 | -38.98 | 3 | 6 | -1 | 112 | 157.105 | 2 | ↓ |
| Hi High (pH 8-9.5) | -2.70 | -3.63 | -100.85 | 2 | 6 | -2 | 115 | 156.097 | 2 | ↓ |
| Lo Low (pH 4.5-6) | -2.70 | -4.07 | -38.9 | 4 | 6 | 0 | 114 | 158.113 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 141 - 147 | Acros Organics |
| Purity | >98% | Fluorochem |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| H phrase | H311: Toxic in contact with skin | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P280: Wear protective gloves/protective clothing/eye protection/face protection; P311: Call a POISON CENTER or doctor/physician | Acros Organics |
| R phrase | R23/24/25: Toxic by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R25: Toxic if swallowed. | Acros Organics |
| S phrase | S28A: After contact with skin, wash immediately with plenty of water. | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Target | Transcription factor p65(Q04206) | Herbal Ingredients Targets |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104302-3-O | Glutamate NMDA Receptor (cluster #3 Of 7), Other | Other | 10000 | 0.64 | Binding ≤ 10μM |
| Z50597-8-O | Rattus Norvegicus (cluster #8 Of 12), Other | Other | 9600 | 0.64 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z104302 | Z104302 | Glutamate NMDA Receptor | 10000 | 0.64 | Binding ≤ 10μM |
| Z50597 | Z50597 | Rattus Norvegicus | 9600 | 0.64 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.