| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| November 7th, 2005 | 26 | Yes |
Popular Name: Rhodamine 123 Rhodamine 123
Find On: PubMed — Wikipedia — Google
CAS Numbers: 207671-45-2 , 62669-70-9 , [62669-70-9]
2-(6-Amino-3-imino-3H-xanthen-9-yl)benzoic acid methyl ester
| 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) | 2.63 | 7.34 | -23.45 | 4 | 5 | 1 | 91 | 345.378 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 235 | Acros Organics |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| P phrase | P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1-2-E | P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 500 | 0.34 | Binding ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 300 | 0.35 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 100 | 0.38 | Binding ≤ 1μM |
| MDR1_HUMAN | P08183 | P-glycoprotein 1, Human | 100 | 0.38 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 300 | 0.35 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Abacavir transmembrane transport | |
| ABC-family proteins mediated transport |
No pre-computed analogs available. Try a structural similarity search.