Campaign Overview
- Campaigns
- 1
- Candidates
- 114
- Pharmacophore Features
- 12
- Best WeaveRank
- 1.52
Ligand Identity
- Name
- 2,4,5-T
- Modality
- Small Molecule
- SMILES
- O=C(O)COc1cc(Cl)c(Cl)cc1Cl
- PubChem CID
- 1480 ↗
Compound Details
- IUPAC Name
- 2-(2,4,5-trichlorophenoxy)acetic acid
- Molecular Formula
- C8H5Cl3O3
- Molecular Weight
- 255.50 g/mol
- InChI
- InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)
- InChI Key
- SMYMJHWAQXWPDB-UHFFFAOYSA-N
Ligand Properties
- QED
- 0.844
- Molecular Weight
- 255.48 g/mol
- logP
- 3.11
- H-Bond Donors
- 1
- H-Bond Acceptors
- 2
- Rotatable Bonds
- 3
- Lipinski Violations
- 0
- ADMET Risk
- 0.31
- ADMET Toxicity Risk
- 0.98
- Synthetic Accessibility
- 0.91
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… | 1.52 | — | boltzgen |
| BG_SM_DENOVO… | 0.95 | — | boltzgen |
| BG_SM_DENOVO… | 0.78 | — | boltzgen |
| BG_SM_DENOVO… | 0.55 | — | boltzgen |
| BG_SM_DENOVO… | 0.05 | — | boltzgen |