| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA253988
Max Phase: Preclinical
Molecular Formula: C27H40O6
Molecular Weight: 460.61
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Hydrocortisone 21-Hexanoate
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
Standard InChI: InChI=1S/C27H40O6/c1-4-5-6-7-23(31)33-16-22(30)27(32)13-11-20-19-9-8-17-14-18(28)10-12-25(17,2)24(19)21(29)15-26(20,27)3/h14,19-21,24,29,32H,4-13,15-16H2,1-3H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1
Standard InChI Key: XZSVYVIYKBHVMV-FOMYWIRZSA-N
Associated Targets(Human)
Skin 286 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 460.61 | Molecular Weight (Monoisotopic): 460.2825 | AlogP: 3.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: 1.80 |
References
| 1. Baert B, Deconinck E, Van Gele M, Slodicka M, Stoppie P, Bodé S, Slegers G, Vander Heyden Y, Lambert J, Beetens J, De Spiegeleer B.. (2007) Transdermal penetration behaviour of drugs: CART-clustering, QSPR and selection of model compounds., 15 (22): [PMID:17827020] [10.1016/j.bmc.2007.07.050] |
Source
Source(1):