| General Information | |
|---|---|
| ZINC ID | ZINC000027518454 |
| Molecular Weight (Da) | 466 |
| SMILES | CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)NCCc1ccc(O)c(O)c1 |
| Molecular Formula | C30N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.747 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 34 |
| LogP | 7.855 |
| Activity (Ki) in nM | 1380.38 |
| Polar Surface Area (PSA) | 69.56 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | + |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | + |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | + |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | + |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.89774012 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.24 |
| Xlogp3 | 3.05 |
| Wlogp | 7.46 |
| Mlogp | 0.97 |
| Silicos-it log p | 1.51 |
| Consensus log p | 2.27 |
| Esol log s | -3.84 |
| Esol solubility (mg/ml) | 0.06 |
| Esol solubility (mol/l) | 0.000143 |
| Esol class | Soluble |
| Ali log s | -5.23 |
| Ali solubility (mg/ml) | 0.00247 |
| Ali solubility (mol/l) | 0.0000059 |
| Ali class | Moderately |
| Silicos-it logsw | -4.75 |
| Silicos-it solubility (mg/ml) | 0.00751 |
| Silicos-it solubility (mol/l) | 0.0000179 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.69 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.135 |
| Logd | 3.149 |
| Logp | 2.381 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 101.01% |
| Vdss | 1.346 |
| Fu | 0.74% |
| Cyp1a2-inh | 0.268 |
| Cyp1a2-sub | 0.931 |
| Cyp2c19-inh | 0.714 |
| Cyp2c19-sub | 0.068 |
| Cl | 3.102 |
| T12 | 0.97 |
| H-ht | 0.161 |
| Dili | 0.007 |
| Roa | 0.001 |
| Fdamdd | 0.748 |
| Skinsen | 0.976 |
| Ec | 0.003 |
| Ei | 0.049 |
| Respiratory | 0.789 |
| Bcf | 0.886 |
| Igc50 | 5.386 |
| Lc50 | 2.201 |
| Lc50dm | 4.905 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.068 |
| Nr-aromatase | 0.676 |
| Nr-er | 0.54 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.979 |
| Sr-are | 0.83 |
| Sr-atad5 | 0.241 |
| Sr-hse | 0.959 |
| Sr-mmp | 0.747 |
| Sr-p53 | 0.78 |
| Vol | 532.519 |
| Dense | 0.874 |
| Flex | 1.583 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.12 |
| Synth | 3.035 |
| Fsp3 | 0.433 |
| Mce-18 | 7 |
| Natural product-likeness | 0.717 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |