| General Information | |
|---|---|
| ZINC ID | ZINC000016504384 |
| Molecular Weight (Da) | 441 |
| SMILES | CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccc(F)cc1)C(=O)c1ccco1 |
| Molecular Formula | C24F1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.395 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 3.785 |
| Activity (Ki) in nM | 870.964 |
| Polar Surface Area (PSA) | 82 |
| 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 | 1.07995533 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.9 |
| Xlogp3 | 4.68 |
| Wlogp | 4.47 |
| Mlogp | 2.92 |
| Silicos-it log p | 5.3 |
| Consensus log p | 4.25 |
| Esol log s | -5.37 |
| Esol solubility (mg/ml) | 0.00186 |
| Esol solubility (mol/l) | 0.00000423 |
| Esol class | Moderately |
| Ali log s | -6.13 |
| Ali solubility (mg/ml) | 0.000327 |
| Ali solubility (mol/l) | 0.00000074 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.88 |
| Silicos-it solubility (mg/ml) | 0.0000581 |
| Silicos-it solubility (mol/l) | 0.00000013 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| 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 | 3 |
| Synthetic accessibility | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.247 |
| Logd | 3.745 |
| Logp | 4.284 |
| F (20%) | 0.013 |
| F (30%) | 0.799 |
| Mdck | - |
| Ppb | 97.98% |
| Vdss | 1.97 |
| Fu | 2.15% |
| Cyp1a2-inh | 0.129 |
| Cyp1a2-sub | 0.428 |
| Cyp2c19-inh | 0.946 |
| Cyp2c19-sub | 0.562 |
| Cl | 3.256 |
| T12 | 0.031 |
| H-ht | 0.952 |
| Dili | 0.927 |
| Roa | 0.352 |
| Fdamdd | 0.952 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.592 |
| Bcf | 1.175 |
| Igc50 | 3.393 |
| Lc50 | 5.951 |
| Lc50dm | 4.255 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.066 |
| Nr-aromatase | 0.025 |
| Nr-er | 0.377 |
| Nr-er-lbd | 0.221 |
| Nr-ppar-gamma | 0.56 |
| Sr-are | 0.597 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.257 |
| Sr-p53 | 0.006 |
| Vol | 438.647 |
| Dense | 1.003 |
| Flex | 0.348 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.556 |
| Synth | 2.966 |
| Fsp3 | 0.333 |
| Mce-18 | 73.312 |
| Natural product-likeness | -1.992 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |