| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 18th, 2005 | 28 | No |
Popular Name: Ursodeoxycholic acid Ursodeoxycholic acid
Find On: PubMed — Wikipedia — Google
CAS Numbers: 128-13-2 , [128-13-2]
(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid
(3alpha,5beta,7beta)-3,7-dihydroxycholan-24-oic acid; Actigall; Ursodeoxycholic acid; Ursodiol
(3alpha,5beta,7beta,8xi)-3,7-dihydroxycholan-24-oic acid
128-13-2; Actigall (TN); D00734; Urso (TN); Ursodeoxycholic acid (JP16/INN); Ursodiol (USP)
17-beta-(1-Methyl-3-carboxypropyl)etiocholane-3-alpha,7-beta-diol
3 alpha,7 beta-Dihydroxy-5 beta-cholan-24-oic Acid
3,7-Dihydroxycholan-24-oic acid
3-alpha, 7-beta-Dihydroxy-5-beta-cholan-24-oic acid
3-alpha,7-beta-Dihydroxy-5-beta-cholanoic acid
3-alpha,7-beta-Dihydroxycholanic acid
3-alpha,7-beta-Dioxycholanic acid
3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid
3alpha,7beta-Dihydroxy-5beta-cholanic acid
4-10-00-01604 (Beilstein Handbook Reference)
474-25-9; Chenodiol; Prestwick_553
5-beta-Cholan-24-oic acid, 3-alpha,7-beta-dihydroxy-
5-beta-Cholan-24-oic acid-3-alpha, 7-beta-diol
5beta-Cholan-24-oic acid-3alpha,7beta-diol
5beta-Cholanic Acid-3alpha,7beta-diol
7-beta-Hydroxylithocholic acid
Acide ursodesoxycholique [inn-french]
Acido ursodeossicolico [italian]
Acido ursodeoxicolico [inn-spanish]
Acidum ursodeoxycholicum [inn-latin]
Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-beta)-
Cholan-24-oic acid, 3,7-dihydroxy-, (3-alpha,5-beta,7-beta)- (9CI)
Cholan-24-oic acid, 3,7-dihydroxy-, (3alpha,5beta,7beta)-
CPD-10534; ursodeoxycholate; ursodeoxycholic Acid
CPD000058403; SAM002264653; URSODEOXYCHOLIC ACID
INN); Ursodesoxycholic Acid (JAN)
INN); Ursodesoxycholic Acid (JAN); Ursodiol (FDA
Ursodeoxycholic acid (JP15/INN)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv, Ursodiol
| 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) | 4.25 | 7.26 | -48.83 | 2 | 4 | -1 | 81 | 391.572 | 4 | ↓ |
| Lo Low (pH 4.5-6) | 4.25 | 5.29 | -8.34 | 3 | 4 | 0 | 78 | 392.58 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 5.723 | Bitter DB |
| ALOGPS_SOLUBILITY | 1.97e-02 g/l | DrugBank-approved |
| Melting_Point | 201-204? | Alfa-Aesar |
| Melting_Point | 201-204° | Alfa-Aesar |
| Mp [°C] | 203 - 206 | Acros Organics |
| UniProt Database Links | AK1C1_HUMAN; AK1C2_HUMAN | ChEBI |
| Purity | CP | APIChem |
| Patent Database Links | EP1321463; EP1652913; EP1886685; US2003104360; US2006122391; US2007190140; US2007197485; US2007253934; US2007265187; US2008057068; US2008076828; US2008076829; WO2007096431; WO2007103687 | ChEBI |
| Indications | gallstones | KeyOrganics Bioactives |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : U-548 | NIH Clinical Collection via PubChem |
| Target | Others | Selleck Chemicals |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: U-548 | NIH Clinical Collection via PubChem |
| PUBCHEM_PATENT_ID | WO1999058549A1 | IBM Patent Data |
