Campaign Overview
- Campaigns
- 1
- Candidates
- 110
- Pharmacophore Features
- 12
- Best WeaveRank
- 1.24
Ligand Identity
- Name
- 2,4-D
- Modality
- Small Molecule
- SMILES
- O=C(O)COc1ccc(Cl)cc1Cl
- PubChem CID
- 1486 ↗
Compound Details
- IUPAC Name
- 2-(2,4-dichlorophenoxy)acetic acid
- Molecular Formula
- C8H6Cl2O3
- Molecular Weight
- 221.03 g/mol
- InChI
- InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
- InChI Key
- OVSKIKFHRZPJSS-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.852
- Molecular Weight
- 221.04 g/mol
- logP
- 2.46
- H-Bond Donors
- 1
- H-Bond Acceptors
- 2
- Rotatable Bonds
- 3
- Lipinski Violations
- 0
- ADMET Risk
- 0.28
- ADMET Toxicity Risk
- 0.96
- Synthetic Accessibility
- 0.93
Computed once for the campaign ligand · admet_ai
Pharmacophore Features
5Hydrophobic
3H-Bond Acceptor
1H-Bond Donor
1Negative Ionizable
1Aromatic
1lumpedhydrophobe.rh6_6
Top Candidates
| UID | WeaveRank | QED | Source |
|---|---|---|---|
| BG_SM_DENOVO… | 1.24 | — | boltzgen |
| BG_SM_DENOVO… | 0.43 | — | boltzgen |
| BG_SM_DENOVO… | 0.37 | — | boltzgen |
| BG_SM_DENOVO… | 0.31 | — | boltzgen |
| BG_SM_DENOVO… | 0.26 | — | boltzgen |