ID: ALA5316200
Max Phase: Preclinical
Molecular Formula: C7H12O
Molecular Weight: 112.17
Associated Items:
Canonical SMILES: O[C@H]1C[C@H]2CC[C@@H]1C2
Standard InChI: InChI=1S/C7H12O/c8-7-4-5-1-2-6(7)3-5/h5-8H,1-4H2/t5-,6+,7-/m0/s1
Standard InChI Key: ZQTYQMYDIHMKQB-XVMARJQXSA-N
Molfile:
RDKit 2D
8 9 0 0 0 0 0 0 0 0999 V2000
-2.3555 2.1781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0699 1.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0699 0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3555 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6410 0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6410 1.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 2.1781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 3 1 0
4 5 1 0
5 6 1 0
1 6 1 0
2 7 1 6
1 8 1 1
4 8 1 1
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: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Disponibilité : No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | Références |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | Références |
|---|
| Molecular Weight: 112.17 | Molecular Weight (Monoisotopic): 112.0888 | AlogP: 1.17 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.02 | CX LogD: 1.02 |
| Aromatic Rings: ┄ | Heavy Atoms: 8 | QED Weighted: 0.50 | Np Likeness Score: 1.53 |
| 1. Tukey RH, Strassburg CP.. (2000) Human UDP-glucuronosyltransferases: metabolism, expression, and disease., 40 (1): [PMID:10836148] [10.1146/annurev.pharmtox.40.1.581] |
Source(1):