| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 17th, 2006 | 24 | Yes |
4-(1-allyl-7-(trifluoromethyl)-1h-indazol-3-yl)benzene-1,3-diol
4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 4.09 | 4.34 | -10.43 | 2 | 4 | 0 | 58 | 334.297 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 8.29e-03 g/l | DrugBank-experimental |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1-1-E | Estrogen Receptor Alpha (cluster #1 Of 5), Eukaryotic | Eukaryotes | 93 | 0.41 | Binding ≤ 10μM |
| ESR2-3-E | Estrogen Receptor Beta (cluster #3 Of 4), Eukaryotic | Eukaryotes | 106 | 0.41 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 93 | 0.41 | Binding ≤ 1μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 106 | 0.41 | Binding ≤ 1μM |
| ESR1_HUMAN | P03372 | Estrogen Receptor Alpha, Human | 1300 | 0.34 | Binding ≤ 10μM |
| ESR2_HUMAN | Q92731 | Estrogen Receptor Beta, Human | 106 | 0.41 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Nuclear Receptor transcription pathway | |
| Nuclear signaling by ERBB4 |
