| General Information | |
|---|---|
| ZINC ID | ZINC000095578248 |
| Molecular Weight (Da) | 409 |
| SMILES | CCCCCn1cc(C(=O)NC(C)C)c(=O)c2ccc(Sc3ccccc3)cc21 |
| Molecular Formula | C24N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.106 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 5.955 |
| Activity (Ki) in nM | 20.893 |
| Polar Surface Area (PSA) | 76.4 |
| 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 | 1.282 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.96 |
| Xlogp3 | 6.4 |
| Wlogp | 5.48 |
| Mlogp | 3.74 |
| Silicos-it log p | 5.48 |
| Consensus log p | 5.01 |
| Esol log s | -6.22 |
| Esol solubility (mg/ml) | 0.000247 |
| Esol solubility (mol/l) | 0.0000006 |
| Esol class | Poorly sol |
| Ali log s | -7.8 |
| Ali solubility (mg/ml) | 0.00000652 |
| Ali solubility (mol/l) | 0.00000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.15 |
| Silicos-it solubility (mg/ml) | 0.00000287 |
| Silicos-it solubility (mol/l) | 7.01E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.25 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.08 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.194 |
| Logd | 4.193 |
| Logp | 5.392 |
| F (20%) | 0.594 |
| F (30%) | 0.269 |
| Mdck | - |
| Ppb | 97.00% |
| Vdss | 0.981 |
| Fu | 1.96% |
| Cyp1a2-inh | 0.395 |
| Cyp1a2-sub | 0.644 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.357 |
| Cl | 2.867 |
| T12 | 0.026 |
| H-ht | 0.153 |
| Dili | 0.874 |
| Roa | 0.011 |
| Fdamdd | 0.277 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.05 |
| Respiratory | 0.317 |
| Bcf | 1.638 |
| Igc50 | 4.832 |
| Lc50 | 4.53 |
| Lc50dm | 5.564 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.752 |
| Nr-aromatase | 0.658 |
| Nr-er | 0.305 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.4 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.588 |
| Sr-mmp | 0.52 |
| Sr-p53 | 0.219 |
| Vol | 432.346 |
| Dense | 0.944 |
| Flex | 0.474 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.502 |
| Synth | 2.324 |
| Fsp3 | 0.333 |
| Mce-18 | 18 |
| Natural product-likeness | -1.196 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |