ID: ALA1236818
Cas Number: 107-03-9
PubChem CID: 7848
Product Number: P100008, Order Now?
Max Phase: Preclinical
Molecular Formula: C3H8S
Molecular Weight: 76.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCS
Standard InChI: InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
Standard InChI Key: SUVIGLJNEAMWEG-UHFFFAOYSA-N
Molfile:
RDKit 2D
4 3 0 0 0 0 0 0 0 0999 V2000
1.2998 -0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 -0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0623 0.3503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7627 0.3503 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 76.16 | Molecular Weight (Monoisotopic): 76.0347 | AlogP: 1.33 | #Rotatable Bonds: 1 |
| Polar Surface Area: 0.00 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.20 | CX Basic pKa: ┄ | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: ┄ | Heavy Atoms: 4 | QED Weighted: 0.45 | Np Likeness Score: -0.19 |
| 1. Fischer D, Imholt C, Pelz HJ, Wink M, Prokop A, Jacob J.. (2013) The repelling effect of plant secondary metabolites on water voles, Arvicola amphibius., 69 (3): [PMID:23225271] [10.1002/ps.3438] |
Source(1):