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ID: ALA1946507
Max Phase: Preclinical
Molecular Formula: C18H26O2
Molecular Weight: 274.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1C(C(C)(C)O)CCC1(C)/C=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C18H26O2/c1-13-16(17(2,3)20)10-12-18(13,4)11-9-14-5-7-15(19)8-6-14/h5-9,11,13,16,19-20H,10,12H2,1-4H3/b11-9+
Standard InChI Key: LCKVCMDFSAGHIF-PKNBQFBNSA-N
Associated Targets(Human)
Molecule Features
| 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 |
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: 274.40 | Molecular Weight (Monoisotopic): 274.1933 | AlogP: 4.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.53 | CX Basic pKa: | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: 1.91 |
References
| 1. Majeed R, Reddy MV, Chinthakindi PK, Sangwan PL, Hamid A, Chashoo G, Saxena AK, Koul S.. (2012) Bakuchiol derivatives as novel and potent cytotoxic agents: a report., 49 [PMID:22245048] [10.1016/j.ejmech.2011.12.018] |
