| General Information | |
|---|---|
| ZINC ID | ZINC000013675395 |
| Molecular Weight (Da) | 429 |
| SMILES | CCCCCOc1ccc(C(=O)NCCc2ccc(N)cc2)cc1SCCCCC |
| Molecular Formula | C25N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.921 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 30 |
| LogP | 6.291 |
| Activity (Ki) in nM | 1.905 |
| Polar Surface Area (PSA) | 89.65 |
| 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 | 0.8083288 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.48 |
| Ilogp | 4.68 |
| Xlogp3 | 6.54 |
| Wlogp | 6.1 |
| Mlogp | 4.6 |
| Silicos-it log p | 6.5 |
| Consensus log p | 5.68 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 5.11E-04 |
| Esol solubility (mol/l) | 1.19E-06 |
| Esol class | Moderately |
| Ali log s | -8.22 |
| Ali solubility (mg/ml) | 2.58E-06 |
| Ali solubility (mol/l) | 6.02E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.12 |
| Silicos-it solubility (mg/ml) | 3.21E-07 |
| Silicos-it solubility (mol/l) | 7.50E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.27 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.915 |
| Logd | 4.482 |
| Logp | 6.366 |
| F (20%) | 0.655 |
| F (30%) | 0.996 |
| Mdck | 2.09E-05 |
| Ppb | 0.9848 |
| Vdss | 1.323 |
| Fu | 0.0089 |
| Cyp1a2-inh | 0.513 |
| Cyp1a2-sub | 0.403 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.129 |
| Cl | 7.661 |
| T12 | 0.069 |
| H-ht | 0.213 |
| Dili | 0.713 |
| Roa | 0.735 |
| Fdamdd | 0.342 |
| Skinsen | 0.876 |
| Ec | 0.003 |
| Ei | 0.083 |
| Respiratory | 0.306 |
| Bcf | 1.179 |
| Igc50 | 5.265 |
| Lc50 | 5.31 |
| Lc50dm | 6.434 |
| Nr-ar | 0.043 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.906 |
| Nr-aromatase | 0.933 |
| Nr-er | 0.611 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.259 |
| Sr-are | 0.849 |
| Sr-atad5 | 0.872 |
| Sr-hse | 0.499 |
| Sr-mmp | 0.734 |
| Sr-p53 | 0.639 |
| Vol | 463.471 |
| Dense | 0.924 |
| Flex | 13 |
| Nstereo | 1.154 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.217 |
| Fsp3 | 2.214 |
| Mce-18 | 0.48 |
| Natural product-likeness | 12 |
| Alarm nmr | -0.806 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |