| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 31st, 2008 | 27 | Yes |
Popular Name: Cetirizine hydrochloride Cetirizine hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Numbers: 130018-76-7 , 130018-77-8 , 130018-87-0 , 163837-48-7 , 798544-25-9 , 83881-51-0 , 83881-51-0; 83881-52-1 , 83881-52-1 , [130018-87-0] , [798544-25-9] , [83881-51-0]
(2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetic acid
(2-{4-[(4-Chloro-phenyl)-phenyl-methyl]-piperazin-1-yl}-ethoxy)-acetic acid
(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
(2-{4-[(R)-(4-Chlorophenyl)(phenyl)methyl]-1-piperazinyl}ethoxy)acetic acid dihydrochloride
2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid dihydrochloride
2-(2-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)ethoxy)acetic acid hydrochloride
2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)aceticacid
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
83881-51-0; C07778; Cetirizine
83881-51-0; Cetiderm (TN); Cetirizine (INN); D07662
83881-51-0; CPD001453715; Cetirizine; SAM002589989
83881-52-1; Cetirizine dihydrochloride; Prestwick_841
83881-52-1; Cetirizine hydrochloride (JP16/USAN); D00664; Zyrtec (TN)
Acetic acid, (2-(4-((4-chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)-
Benaday;Cetirizina;Cetirizine hydrochloride;Humex;Reactine;Virlix;Zirtek;Zyrlex;Zyrtec
cetirizina; cetirizine; cetirizinum
CPD001453715; Cetirizine; SAM002589989
INN); Cetirizine Hydrochloride (FDA
Levocetirizine dihydrochloride
Levocetirizine dihydrochloride, 99%+
[(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethyl)oxy]acetic acid
| 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) | 3.32 | 11.77 | -54.58 | 1 | 5 | 0 | 57 | 388.895 | 8 | ↓ |
| Mid Mid (pH 6-8) | 3.32 | 11.3 | -61.05 | 1 | 5 | 0 | 57 | 388.895 | 8 | ↓ |
| Mid Mid (pH 6-8) | 3.32 | 9.46 | -48.26 | 0 | 5 | -1 | 56 | 387.887 | 8 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 3.953 | Bitter DB |
| MP | 224 - 226 | Enamine Building Blocks |
| MP | 224...226 | Enamine Building Blocks |
| ALOGPS_SOLUBILITY | 6.58e-02 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | >98% | APIChem |
| Purity | >99% | Matrix Scientific |
| Therapy | H1 antihistamine | SMDC Pharmakon |
| Target | Histamine Receptor | Selleck Chemicals |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : C-1122; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE OR ALMOST WHITE CRYSTALLINE POWDER | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: C-1122; SUPPLIER_COMMENTS: WHITE OR ALMOST WHITE CRYSTALLINE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HRH1-2-E | Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic | Eukaryotes | 50 | 0.38 | Binding ≤ 10μM |
| KCNH2-5-E | HERG (cluster #5 Of 5), Eukaryotic | Eukaryotes | 4520 | 0.28 | Binding ≤ 10μM |
| Z50512-1-O | Cavia Porcellus (cluster #1 Of 7), Other | Other | 380 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 14 | 0.41 | Binding ≤ 1μM |
| KCNH2_HUMAN | Q12809 | HERG, Human | 4520 | 0.28 | Binding ≤ 10μM |
| HRH1_HUMAN | P35367 | Histamine H1 Receptor, Human | 14 | 0.41 | Binding ≤ 10μM |
| Z50512 | Z50512 | Cavia Porcellus | 380 | 0.33 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| G alpha (q) signalling events | |
| Histamine receptors | |
| Voltage gated Potassium channels |
