| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3526658
Max Phase: Preclinical
Molecular Formula: C10H14O
Molecular Weight: 150.22
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1coc2c1CC[C@@H](C)C2
Standard InChI: InChI=1S/C10H14O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h6-7H,3-5H2,1-2H3/t7-/m1/s1
Standard InChI Key: YGWKXXYGDYYFJU-SSDOTTSWSA-N
Associated Targets(Human)
Cytochrome P450 2A6 2861 Activities
Cytochrome P450 2A13 65 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 150.22 | Molecular Weight (Monoisotopic): 150.1045 | AlogP: 2.71 | #Rotatable Bonds: 0 |
| Polar Surface Area: 13.14 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.55 | Np Likeness Score: 1.18 |
References
| 1. Stephens ES, Walsh AA, Scott EE.. (2012) Evaluation of inhibition selectivity for human cytochrome P450 2A enzymes., 40 (9): [PMID:22696418] [10.1124/dmd.112.045161] |
Source
Source(1):