| General Information | |
|---|---|
| ZINC ID | ZINC000042921453 |
| Molecular Weight (Da) | 311 |
| SMILES | CC(C)(C)c1nc2c(n1CC1CC1)CCN(S(C)(=O)=O)C2 |
| Molecular Formula | C15N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.522 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 21 |
| LogP | 1.924 |
| Activity (Ki) in nM | 407.38 |
| Polar Surface Area (PSA) | 63.58 |
| 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 | 0.34844833 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.8 |
| Ilogp | 2.58 |
| Xlogp3 | 1.59 |
| Wlogp | 2.39 |
| Mlogp | 1.06 |
| Silicos-it log p | 1.63 |
| Consensus log p | 1.85 |
| Esol log s | -2.68 |
| Esol solubility (mg/ml) | 6.43E-01 |
| Esol solubility (mol/l) | 2.07E-03 |
| Esol class | Soluble |
| Ali log s | -2.54 |
| Ali solubility (mg/ml) | 9.06E-01 |
| Ali solubility (mol/l) | 2.91E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.09 |
| Silicos-it solubility (mg/ml) | 2.55E-01 |
| Silicos-it solubility (mol/l) | 8.18E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.07 |
| 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 | 0 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.926 |
| Logd | 1.986 |
| Logp | 1.91 |
| F (20%) | 0.083 |
| F (30%) | 0.025 |
| Mdck | 3.13E-05 |
| Ppb | 0.5526 |
| Vdss | 2.39 |
| Fu | 0.5759 |
| Cyp1a2-inh | 0.249 |
| Cyp1a2-sub | 0.406 |
| Cyp2c19-inh | 0.833 |
| Cyp2c19-sub | 0.784 |
| Cl | 7.917 |
| T12 | 0.316 |
| H-ht | 0.77 |
| Dili | 0.563 |
| Roa | 0.404 |
| Fdamdd | 0.921 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.926 |
| Bcf | 1.434 |
| Igc50 | 2.78 |
| Lc50 | 4.07 |
| Lc50dm | 3.712 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.087 |
| Nr-aromatase | 0.08 |
| Nr-er | 0.037 |
| Nr-er-lbd | 0.063 |
| Nr-ppar-gamma | 0.027 |
| Sr-are | 0.469 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.39 |
| Sr-mmp | 0.029 |
| Sr-p53 | 0.04 |
| Vol | 306.134 |
| Dense | 1.016 |
| Flex | 15 |
| Nstereo | 0.267 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.857 |
| Fsp3 | 2.878 |
| Mce-18 | 0.8 |
| Natural product-likeness | 51.333 |
| Alarm nmr | -1.375 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |