| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 10 | Yes |
Popular Name: Kojic acid Kojic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 123531-57-7 , 501-30-4 , 651024-93-0 , 70145-54-9 , [50-33-9] , [501-30-4]
2-Hydroxymethyl-5-hydroxy-4-pyrone
2H-Pyran-3,4-dione, 6-(hydroxymethyl)- (9CI)
5-Hydroxy-2-(hydroxymethyl)-4-pyrone; 501-30-4; C14516; Kojic acid
5-Hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
5-Hydroxy-2-(hydroxymethyl)-4h-pyran-4-one sodium salt
5-Hydroxy-2-hydroxymethyl-(4H)-pyran-4-one
Kojic acid sodium salt hydrate
| 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) | -0.89 | -2.21 | -17.01 | 2 | 4 | 0 | 71 | 142.11 | 1 | ↓ |
| Hi High (pH 8-9.5) | -1.32 | -0.27 | -40.71 | 0 | 4 | -1 | 66 | 141.102 | 1 | ↓ |
| Mid Mid (pH 6-8) | -0.89 | -1.34 | -55.04 | 1 | 4 | -1 | 73 | 141.102 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Mp [°C] | 151 - 156 | Acros Organics |
| MP | 152 - 155 | Enamine Building Blocks |
| MP | 152-155 °C(lit.) | Indofine |
| Melting_Point | 152-155? | Alfa-Aesar |
| Melting_Point | 152-155° | Alfa-Aesar |
| MP | 152...155 | Enamine Building Blocks |
| MP | 154 | TCI |
| ALOGPS_SOLUBILITY | 9.23e+01 g/l | DrugBank-experimental |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| Therapy | chelator, antibacterial, skin whitening agent | SMDC MicroSource |
| UniProt Database Links | DOHH_LEIDO; PIR_HUMAN; QDOI_ASPJA; YHHW_ECOLI | ChEBI |
| Patent Database Links | EP1685843; EP1738747; EP1790238; EP1806123; EP1813262; EP1813312; EP1859835; EP1932514; US2003149097; US2007178055; US2007189984; US2007191368; US2007196349; US2007202067; US2007207222; US2007219275; US2007224148; US2007232574; US2007243147; US2007244294 | ChEBI |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYRO-1-E | Tyrosinase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7400 | 0.72 | Binding ≤ 10μM |
| TYRO-3-F | Tyrosinase (cluster #3 Of 8), Fungal | Fungi | 9500 | 0.70 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| TYRO_HUMAN | P14679 | Tyrosinase, Human | 7400 | 0.72 | Binding ≤ 10μM |
| TYRO_AGABI | O42713 | Tyrosinase, Agabi | 7400 | 0.72 | Binding ≤ 10μM |
