| General Information | |
|---|---|
| ZINC ID | ZINC000028955268 |
| Molecular Weight (Da) | 448 |
| SMILES | CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(F)CC4)ccc31)CN(C1CCCC1)C2 |
| Molecular Formula | C23F1N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.856 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 3.257 |
| Activity (Ki) in nM | 44.668 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.411 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.68 |
| Xlogp3 | 3.11 |
| Wlogp | 4.11 |
| Mlogp | 3.53 |
| Silicos-it log p | 2.64 |
| Consensus log p | 3.41 |
| Esol log s | -4.46 |
| Esol solubility (mg/ml) | 0.0156 |
| Esol solubility (mol/l) | 0.0000347 |
| Esol class | Moderately |
| Ali log s | -4.27 |
| Ali solubility (mg/ml) | 0.0241 |
| Ali solubility (mol/l) | 0.0000538 |
| Ali class | Moderately |
| Silicos-it logsw | -4.82 |
| Silicos-it solubility (mg/ml) | 0.00677 |
| Silicos-it solubility (mol/l) | 0.0000151 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.82 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.042 |
| Logd | 3.149 |
| Logp | 3.508 |
| F (20%) | 0.013 |
| F (30%) | 0.028 |
| Mdck | 1.93E-05 |
| Ppb | 0.5315 |
| Vdss | 1.73 |
| Fu | 0.5378 |
| Cyp1a2-inh | 0.052 |
| Cyp1a2-sub | 0.257 |
| Cyp2c19-inh | 0.327 |
| Cyp2c19-sub | 0.644 |
| Cl | 4.748 |
| T12 | 0.184 |
| H-ht | 0.983 |
| Dili | 0.838 |
| Roa | 0.272 |
| Fdamdd | 0.945 |
| Skinsen | 0.105 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.392 |
| Bcf | 1.247 |
| Igc50 | 3.9 |
| Lc50 | 5.195 |
| Lc50dm | 4.204 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.092 |
| Nr-aromatase | 0.194 |
| Nr-er | 0.094 |
| Nr-er-lbd | 0.683 |
| Nr-ppar-gamma | 0.102 |
| Sr-are | 0.506 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.447 |
| Sr-mmp | 0.109 |
| Sr-p53 | 0.286 |
| Vol | 434.337 |
| Dense | 1.03 |
| Flex | 0.179 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.718 |
| Synth | 2.92 |
| Fsp3 | 0.609 |
| Mce-18 | 76.811 |
| Natural product-likeness | -1.044 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |