| General Information | |
|---|---|
| ZINC ID | ZINC000082154678 |
| Molecular Weight (Da) | 447 |
| SMILES | CC(C)(C)c1nc2cc(S(=O)(=O)c3nccs3)ccc2n1CC1CCN(C=O)CC1 |
| Molecular Formula | C21N4O3S2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.913 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 3.625 |
| Activity (Ki) in nM | 8.318 |
| Polar Surface Area (PSA) | 121.78 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.92432123 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.48 |
| Ilogp | 2.93 |
| Xlogp3 | 3.5 |
| Wlogp | 4.19 |
| Mlogp | 2.28 |
| Silicos-it log p | 3.39 |
| Consensus log p | 3.26 |
| Esol log s | -4.76 |
| Esol solubility (mg/ml) | 0.0077 |
| Esol solubility (mol/l) | 0.0000173 |
| Esol class | Moderately |
| Ali log s | -5.74 |
| Ali solubility (mg/ml) | 0.000812 |
| Ali solubility (mol/l) | 0.00000182 |
| Ali class | Moderately |
| Silicos-it logsw | -5.36 |
| Silicos-it solubility (mg/ml) | 0.00194 |
| Silicos-it solubility (mol/l) | 0.00000436 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.54 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.028 |
| Logd | 2.871 |
| Logp | 3.218 |
| F (20%) | 0.006 |
| F (30%) | 0.012 |
| Mdck | 2.92E-05 |
| Ppb | 0.7614 |
| Vdss | 1.09 |
| Fu | 0.2695 |
| Cyp1a2-inh | 0.337 |
| Cyp1a2-sub | 0.667 |
| Cyp2c19-inh | 0.861 |
| Cyp2c19-sub | 0.51 |
| Cl | 2.448 |
| T12 | 0.072 |
| H-ht | 0.501 |
| Dili | 0.97 |
| Roa | 0.06 |
| Fdamdd | 0.958 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.853 |
| Bcf | 0.191 |
| Igc50 | 2.125 |
| Lc50 | 3.103 |
| Lc50dm | 3.825 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.096 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.259 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.057 |
| Sr-are | 0.767 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.522 |
| Sr-p53 | 0.006 |
| Vol | 426.467 |
| Dense | 1.046 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 5 |
| Qed | 0.56 |
| Synth | 3.041 |
| Fsp3 | 0.476 |
| Mce-18 | 60.387 |
| Natural product-likeness | -1.602 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |