| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 22 | Yes |
Popular Name: Cinchonine Cinchonine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 118-10-5 , 24302-67-8 , 5949-11-1
(+)-Cinchonine, 98+%, cont. up to 3% quinidine/dihydroquinidine and 3% quinine/dihydroquinine
(+)-Quinolin-4-yl(5-vinylquinuclidin-2-yl)methanol
(1S)-Quinolin-4-yl((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol
(9S)-Cinchonan-9-ol; 118-10-5; C06528; Cinchonine
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
4-quinolyl(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)methanol
CHEBI:622763; CHEBI:3704; CHEBI:23241
| 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) | 3.03 | 8.23 | -43.02 | 2 | 3 | 1 | 38 | 295.406 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 3.03 | 8.66 | -91.1 | 3 | 3 | 2 | 39 | 296.414 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 4.055 | Bitter DB |
| Melting_Point | 253-258? | Alfa-Aesar |
| Melting_Point | 253-258° | Alfa-Aesar |
| Mp [°C] | 255 - 265 | Acros Organics |
| Purity | 95% | Fluorochem |
| Patent Database Links | EP0899261; EP1057824; EP1184380; EP1489070; EP1533300; EP1808173; EP1815846; EP1829527; EP1829528; US2005059648; US2005065213; US2005070522; US2005075338; US2005137246; WO2005030713; WO2006031770 | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H332: Harmful if inhaled; H317: May cause an allergic skin reaction | Acros Organics |
| 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; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: R | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R20/22: Harmful by inhalation and if swallowed.; R43: May cause sensitisation by skin contact. | Acros Organics |
| S phrase | S36/37: Wear suitable protective clothing and gloves. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP2D6-1-E | Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 1800 | 0.37 | ADME/T ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 51 | 0.46 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425 | Z50425 | Plasmodium Falciparum | 220 | 0.42 | Functional ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 1800 | 0.37 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| Miscellaneous substrates | |
| Xenobiotics |
