| General Information | |
|---|---|
| ZINC ID | ZINC000095597894 |
| Molecular Weight (Da) | 436 |
| SMILES | C[S@](=O)Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCC2)c2ccccc12 |
| Molecular Formula | C24N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.368 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 2.722 |
| Activity (Ki) in nM | 5.8884 |
| Polar Surface Area (PSA) | 107.37 |
| 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 | 0.877 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.85 |
| Xlogp3 | 3.45 |
| Wlogp | 4.42 |
| Mlogp | 2.16 |
| Silicos-it log p | 3.5 |
| Consensus log p | 3.28 |
| Esol log s | -4.5 |
| Esol solubility (mg/ml) | 0.0137 |
| Esol solubility (mol/l) | 0.0000315 |
| Esol class | Moderately |
| Ali log s | -5.39 |
| Ali solubility (mg/ml) | 0.00179 |
| Ali solubility (mol/l) | 0.00000411 |
| Ali class | Moderately |
| Silicos-it logsw | -8.2 |
| Silicos-it solubility (mg/ml) | 0.00000274 |
| Silicos-it solubility (mol/l) | 6.30E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.51 |
| 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 | 2 |
| Synthetic accessibility | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.124 |
| Logd | 2.379 |
| Logp | 3.069 |
| F (20%) | 0.006 |
| F (30%) | 0.012 |
| Mdck | - |
| Ppb | 95.71% |
| Vdss | 0.994 |
| Fu | 1.64% |
| Cyp1a2-inh | 0.546 |
| Cyp1a2-sub | 0.117 |
| Cyp2c19-inh | 0.644 |
| Cyp2c19-sub | 0.368 |
| Cl | 0.639 |
| T12 | 0.258 |
| H-ht | 0.968 |
| Dili | 0.965 |
| Roa | 0.51 |
| Fdamdd | 0.905 |
| Skinsen | 0.162 |
| Ec | 0.003 |
| Ei | 0.037 |
| Respiratory | 0.315 |
| Bcf | 1.136 |
| Igc50 | 3.948 |
| Lc50 | 4.612 |
| Lc50dm | 5.104 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.955 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.357 |
| Nr-er-lbd | 0.002 |
| Nr-ppar-gamma | 0.018 |
| Sr-are | 0.969 |
| Sr-atad5 | 0.045 |
| Sr-hse | 0.51 |
| Sr-mmp | 0.723 |
| Sr-p53 | 0.089 |
| Vol | 440.94 |
| Dense | 0.987 |
| Flex | 0.391 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.551 |
| Synth | 3.209 |
| Fsp3 | 0.292 |
| Mce-18 | 71.677 |
| Natural product-likeness | -0.835 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |