| General Information | |
|---|---|
| ZINC ID | ZINC000071317794 |
| Molecular Weight (Da) | 395 |
| SMILES | CC(C)(C)c1csc(NC(=O)N2CCCN(C(=O)C3CCOCC3)CC2)n1 |
| Molecular Formula | C19N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.711 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 2.429 |
| Activity (Ki) in nM | 1698.244 |
| Polar Surface Area (PSA) | 103.01 |
| 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 | 0.59808552 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.74 |
| Ilogp | 3.29 |
| Xlogp3 | 2.12 |
| Wlogp | 1.98 |
| Mlogp | 1.08 |
| Silicos-it log p | 2.68 |
| Consensus log p | 2.23 |
| Esol log s | -3.36 |
| Esol solubility (mg/ml) | 1.71E-01 |
| Esol solubility (mol/l) | 4.34E-04 |
| Esol class | Soluble |
| Ali log s | -3.91 |
| Ali solubility (mg/ml) | 4.81E-02 |
| Ali solubility (mol/l) | 1.22E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.34 |
| Silicos-it solubility (mg/ml) | 1.81E-01 |
| Silicos-it solubility (mol/l) | 4.58E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.2 |
| 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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.379 |
| Logd | 2.422 |
| Logp | 2.5 |
| F (20%) | 0.683 |
| F (30%) | 0.199 |
| Mdck | 1.18E-05 |
| Ppb | 0.5752 |
| Vdss | 0.815 |
| Fu | 0.5311 |
| Cyp1a2-inh | 0.067 |
| Cyp1a2-sub | 0.212 |
| Cyp2c19-inh | 0.81 |
| Cyp2c19-sub | 0.672 |
| Cl | 5.607 |
| T12 | 0.59 |
| H-ht | 0.839 |
| Dili | 0.824 |
| Roa | 0.899 |
| Fdamdd | 0.149 |
| Skinsen | 0.613 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.072 |
| Bcf | 0.275 |
| Igc50 | 1.987 |
| Lc50 | 2.664 |
| Lc50dm | 3.867 |
| Nr-ar | 0.415 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.122 |
| Nr-aromatase | 0.026 |
| Nr-er | 0.24 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.776 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.059 |
| Sr-mmp | 0.309 |
| Sr-p53 | 0.016 |
| Vol | 389.832 |
| Dense | 1.011 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.794 |
| Fsp3 | 3.154 |
| Mce-18 | 0.737 |
| Natural product-likeness | 49.515 |
| Alarm nmr | -1.159 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |