| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 11 | Yes |
Popular Name: Coumarin Coumarin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 103802-83-1 , 119-84-6 , 91-64-5 , [4352-89-0] , [91-64-5]
1,2-Benzopyrone; coumarin; cumarin
2H-benzo[b]pyran-2-one; o-hydroxycinnamic acid delta-lactone
3,4-Dihydrocoumarin [119-84-6]
91-64-5; Coumarin (DCF); D07751; Venalot mono (TN)
| 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) | 2.01 | 5.99 | -11.08 | 0 | 2 | 0 | 30 | 146.145 | 0 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 2.016 | Bitter DB |
| ALOGPS_SOLUBILITY | 1.00e+00 g/l | DrugBank-experimental |
| Melting_Point | 24-25? | Alfa-Aesar |
| Melting_Point | 24-25° | Alfa-Aesar |
| Boiling_Point | 272? | Alfa-Aesar |
| Boiling_Point | 272° | Alfa-Aesar |
| Boiling_Point | 297-299? | Alfa-Aesar |
| Boiling_Point | 297-299° | Alfa-Aesar |
| BP [°C] | 298 | Acros Organics |
| Mp [°C] | 68 - 71 | Acros Organics |
| M.P | 68-70 C | Indofine |
| MP | 68-70o C | Indofine |
| Melting_Point | 68-71? | Alfa-Aesar |
| Melting_Point | 68-71° | Alfa-Aesar |
| MP | 70 | TCI |
| MP | 70 - 72 | Enamine Building Blocks |
| MP | 70...72 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| UniProt Database Links | ANGS_PASSA; APHA_BURP1; APHA_MYCRA; CLPP_ECOLI; CP2A3_RAT; CP2A4_MOUSE; CP2A5_MOUSE; CP2A6_HUMAN; CP2A7_PAPSP; CP2AA_RABIT; CP2AB_RABIT; CP2AD_HUMAN; CP2F1_HUMAN; SSEL_SALTY | ChEBI |
| Therapy | antineoplastic, antiinflammatory, antihyperglycaemic | SMDC Iconix |
| Patent Database Links | EP0771800; EP0816353; EP0820998; EP0861843; EP0906909; EP1157984; EP1182183; EP1188746; EP1375503; EP1386919; EP1431297; EP1431298; EP1462448; EP1466605; EP1466891; EP1466919; EP1486549; EP1504744; EP1552814; EP1577308; EP1588705; EP1604738; EP1611887; EP | ChEBI |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H332: Harmful if inhaled; H312: Harmful in contact with skin; H302: Harmful if swallowed; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H351: Suspected of causing cancer | Acros Organics |
| Target | Others | Selleck Chemicals |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P281: Use personal protective equipment as required; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ | Acros Organics |
| Target | PARP | Selleck Chemicals |
| Target | Poly [ADP-ribose] polymerase 1(P09874)&Glutathione S-transferase P(P09211)&Early growth response protein 1(P18146)&Myc proto-oncogene protein(P01106)&Bcl-2-like protein 1(Q07817)&Cellular tumor antigen p53(P04637)&Cell division control protein 2 homolog(P | Herbal Ingredients Targets |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R40: Limited evidence of a carcinogenic effect. | Acros Organics |
| Reactome Database Links | REACT_13492; REACT_15538; REACT_163726; REACT_22239; REACT_22289; REACT_572 | ChEBI |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37: Wear suitable protective clothing and gloves. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| M.P | ~25 C | Indofine |
| MP | ~25o C | Indofine |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-12-E | Carbonic Anhydrase I (cluster #12 Of 12), Eukaryotic | Eukaryotes | 3100 | 0.70 | Binding ≤ 10μM |
| CAH12-4-E | Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic | Eukaryotes | 8900 | 0.64 | Binding ≤ 10μM |
| CAH13-6-E | Carbonic Anhydrase XIII (cluster #6 Of 7), Eukaryotic | Eukaryotes | 9200 | 0.64 | Binding ≤ 10μM |
| CAH14-4-E | Carbonic Anhydrase XIV (cluster #4 Of 8), Eukaryotic | Eukaryotes | 48 | 0.93 | Binding ≤ 10μM |
| CAH2-15-E | Carbonic Anhydrase II (cluster #15 Of 15), Eukaryotic | Eukaryotes | 9200 | 0.64 | Binding ≤ 10μM |
| CAH3-6-E | Carbonic Anhydrase III (cluster #6 Of 6), Eukaryotic | Eukaryotes | 5600 | 0.67 | Binding ≤ 10μM |
| CAH4-14-E | Carbonic Anhydrase IV (cluster #14 Of 16), Eukaryotic | Eukaryotes | 6800 | 0.66 | Binding ≤ 10μM |
| CAH5A-6-E | Carbonic Anhydrase VA (cluster #6 Of 10), Eukaryotic | Eukaryotes | 9400 | 0.64 | Binding ≤ 10μM |
| CAH5B-6-E | Carbonic Anhydrase VB (cluster #6 Of 9), Eukaryotic | Eukaryotes | 5200 | 0.67 | Binding ≤ 10μM |
| CAH6-8-E | Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic | Eukaryotes | 2000 | 0.73 | Binding ≤ 10μM |
| CAH7-8-E | Carbonic Anhydrase VII (cluster #8 Of 8), Eukaryotic | Eukaryotes | 3300 | 0.70 | Binding ≤ 10μM |
| CAH9-11-E | Carbonic Anhydrase IX (cluster #11 Of 11), Eukaryotic | Eukaryotes | 9100 | 0.64 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 48 | 0.93 | Binding ≤ 1μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 3100 | 0.70 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 9200 | 0.64 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 5600 | 0.67 | Binding ≤ 10μM |
| CAH4_HUMAN | P22748 | Carbonic Anhydrase IV, Human | 6800 | 0.66 | Binding ≤ 10μM |
| CAH9_HUMAN | Q16790 | Carbonic Anhydrase IX, Human | 9100 | 0.64 | Binding ≤ 10μM |
| CAH5A_HUMAN | P35218 | Carbonic Anhydrase VA, Human | 9400 | 0.64 | Binding ≤ 10μM |
| CAH5B_HUMAN | Q9Y2D0 | Carbonic Anhydrase VB, Human | 5200 | 0.67 | Binding ≤ 10μM |
| CAH6_HUMAN | P23280 | Carbonic Anhydrase VI, Human | 2000 | 0.73 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 3300 | 0.70 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 8900 | 0.64 | Binding ≤ 10μM |
| CAH13_MOUSE | Q9D6N1 | Carbonic Anhydrase XIII, Mouse | 9200 | 0.64 | Binding ≤ 10μM |
| CAH14_HUMAN | Q9ULX7 | Carbonic Anhydrase XIV, Human | 48 | 0.93 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Class C/3 (Metabotropic glutamate/pheromone receptors) | |
| G alpha (i) signalling events | |
| Xenobiotics |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Regulation of gene expression by Hypoxia-inducible Factor | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.