| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 13 | Yes |
Popular Name: Propofol Propofol
Find On: PubMed — Wikipedia — Google
CAS Numbers: 2078-54-8 , [2078-54-8]
2,6-Diisopropylphenol; 2078-54-8; C07523; Propofol
2,6-Diisopropylphenol; CPD000059151; Propofol; SAM002264610
2,6-Diisopropylphenol;Diisopropylphenol
2078-54-8; CPD000059151; Propofol; SAM002264610
2078-54-8; D00549; Diprivan (TN); Propofol (JAN/USAN/INN)
4-06-00-03435 (Beilstein Handbook Reference)
Diprivan; Disoprivan; Disoprofol; Rapinovet
Fresenius Kabi Brand of Propofol
InChI=1/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H
Phenol, 2, 6-bis(1-methylethyl)-
Phenol, 2,6-bis(1-methylethyl)-
| 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) | 3.70 | 5.68 | -3.07 | 1 | 1 | 0 | 20 | 178.275 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.58e-01 g/l | DrugBank-approved |
| Melting_Point | 17-18? | Alfa-Aesar |
| Melting_Point | 17-18° | Alfa-Aesar |
| Boiling_Point | 254-256? | Alfa-Aesar |
| Boiling_Point | 254-256° | Alfa-Aesar |
| Purity | 95% | Fluorochem |
| therap | anesthetic | MicroSource Spectrum |
| Patent Database Links | EP1576953; EP1661557; EP1683803; EP1704858; EP1875901; US2001025035; US2002016373; US2003130359; US2003176513; US2004254357; US2005267169; US2007191817; US2007232536; US2007238672; US2007249730; US2007259933; US2007265208; US2008004342; US2008045513; US20 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : D-9954 | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: D-9954 | NIH Clinical Collection via PubChem |
| Therapy | Short acting general anesthetic | SMDC Iconix |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA1-3-E | GABA Receptor Alpha-1 Subunit (cluster #3 Of 8), Eukaryotic | Eukaryotes | 4100 | 0.58 | Binding ≤ 10μM |
| GBRB3-1-E | GABA Receptor Beta-3 Subunit (cluster #1 Of 6), Eukaryotic | Eukaryotes | 4100 | 0.58 | Binding ≤ 10μM |
| GBRG2-1-E | GABA Receptor Gamma-2 Subunit (cluster #1 Of 7), Eukaryotic | Eukaryotes | 4100 | 0.58 | Binding ≤ 10μM |
| GBRA1-4-E | GABA Receptor Alpha-1 Subunit (cluster #4 Of 5), Eukaryotic | Eukaryotes | 8000 | 0.55 | Functional ≤ 10μM |
| GBRB1-2-E | GABA Receptor Beta-1 Subunit (cluster #2 Of 2), Eukaryotic | Eukaryotes | 8000 | 0.55 | Functional ≤ 10μM |
| GBRG2-1-E | GABA Receptor Gamma-2 Subunit (cluster #1 Of 2), Eukaryotic | Eukaryotes | 8000 | 0.55 | Functional ≤ 10μM |
| Z104301-4-O | GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other | Other | 8300 | 0.55 | Binding ≤ 10μM |
| Z50573-1-O | Xenopus Laevis (cluster #1 Of 2), Other | Other | 2800 | 0.60 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| GBRA1_HUMAN | P14867 | GABA Receptor Alpha-1 Subunit, Human | 4100 | 0.58 | Binding ≤ 10μM |
| GBRB3_HUMAN | P28472 | GABA Receptor Beta-3 Subunit, Human | 4100 | 0.58 | Binding ≤ 10μM |
| GBRG2_HUMAN | P18507 | GABA Receptor Gamma-2 Subunit, Human | 4100 | 0.58 | Binding ≤ 10μM |
| Z104301 | Z104301 | GABA-A Receptor; Anion Channel | 3950 | 0.58 | Binding ≤ 10μM |
| GBRA1_HUMAN | P14867 | GABA Receptor Alpha-1 Subunit, Human | 8000 | 0.55 | Functional ≤ 10μM |
| GBRB1_HUMAN | P18505 | GABA Receptor Beta-1 Subunit, Human | 8000 | 0.55 | Functional ≤ 10μM |
| GBRG2_HUMAN | P18507 | GABA Receptor Gamma-2 Subunit, Human | 8000 | 0.55 | Functional ≤ 10μM |
| Z50573 | Z50573 | Xenopus Laevis | 1100 | 0.64 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| GABA A receptor activation | |
| Ligand-gated ion channel transport |
