| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2005 | 24 | No |
Popular Name: Estropipate Estropipate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 12126-59-9 , 285979-80-8 , 438-67-5 , 481-97-0 , 7280-37-7
1,3,5(10)-ESTRATRIEN-3-OL-17-ONE SULPHATE, SODIUM SALT; CPD000058772; SAM001246904
17-oxoestra-1,3,5(10)-trien-3-yl hydrogen sulfate
481-97-0; C02538; Estrone 3-sulfate
7280-37-7; D00948; Estropipate (USP); Ogen (TN); Piperazine estrone sulfate
Almirall Brand of Estrogens, Conjugated
ASTA Medica Brand of Estrogens, Conjugated
CHEBI:4871; CHEBI:14221; CHEBI:23972
Conjugated estrogenic hormones
Conjugated Estrogenic Substances
Conjugated oestrogens [Steroidal oestrogens]
CPD000058772; 1,3,5(10)-ESTRATRIEN-3-OL-17-ONE SULPHATE, SODIUM SALT
Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-, compd. with piperazine (1:1)
Estra-1,3,5(10)-trien-17-one, 3-(sulfooxy)-, sodium salt
Estrogenic Hormones, Conjugated
Estrogenic substances, conjugated
Estrogens, conjugated synthetic A
estrone 3-sulfate; estrone 3-sulfate anion
Estrone Estrone Hydrogen Sulfate
Estrone, hydrogen sulfate sodium salt
ESTRONE-2,4,16,16-D4 3-SULFATE
Mack Brand of Estrogens, Conjugated (USP)
Major Brand of Estrogens, Conjugated (USP)
Pasadena Brand of Estrogens, Conjugated (USP)
Pharmacia Brand of Estrogens, Conjugated (USP)
Solvay Brand of Estrogens, Conjugated
| 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) | 0.84 | 6.27 | -49.4 | 0 | 5 | -1 | 84 | 349.428 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.50e-03 g/l | DrugBank-approved |
| UniProt Database Links | ABCA8_HUMAN; ABCCB_HUMAN; NPT4_HUMAN; OSTA_LEUER; OSTB_LEUER; S22A7_HUMAN; S22A8_MOUSE; S22A8_RAT; S22AB_HUMAN; S22AK_HUMAN; S22AK_MOUSE; S47A1_HUMAN; S47A1_MOUSE; S47A1_PONAB; S47A2_HUMAN; S47A2_PONAB; S47A2_RABIT; SO1B1_HUMAN; ST1E1_BOVIN; ST1E1_CAVPO | ChEBI |
| UniProt Database Links | ABCCB_HUMAN; ST1E1_BOVIN; ST1E1_CAVPO; ST1E1_HUMAN; ST1E1_MOUSE; ST1E1_RAT; ST1E2_RAT; ST1E3_RAT; STE2_RAT | ChEBI |
| Therapy | estrogen | SMDC Pharmakon |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : E0251; 1 Sodium | NIH Clinical Collection via PubChem |
| Reactome Database Links | REACT_22294; REACT_23829; REACT_6874 | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: E0251; SALT: 1 Sodium | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| STS-1-E | Steryl-sulfatase Precursor (cluster #1 Of 2), Eukaryotic | Eukaryotes | 7600 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| STS_HUMAN | P08842 | Steryl-sulfatase Precursor, Human | 7600 | 0.30 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Cytosolic sulfonation of small molecules | |
| Organic anion transport | |
| Transport of organic anions |
| Description | Species |
|---|---|
| Glycosphingolipid metabolism | |
| The activation of arylsulfatases |
