| General Information | |
|---|---|
| ZINC ID | ZINC000045392285 |
| Molecular Weight (Da) | 358 |
| SMILES | O=S1(=O)CCN(c2ccc(-c3cccc(Cl)c3Cl)nn2)CC1 |
| Molecular Formula | C14Cl2N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 88.977 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 22 |
| LogP | 3.608 |
| Activity (Ki) in nM | 630.957 |
| Polar Surface Area (PSA) | 71.54 |
| 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 | 1.02298951 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.29 |
| Ilogp | 2.08 |
| Xlogp3 | 2.37 |
| Wlogp | 3.39 |
| Mlogp | 2.64 |
| Silicos-it log p | 2.89 |
| Consensus log p | 2.67 |
| Esol log s | -3.83 |
| Esol solubility (mg/ml) | 5.35E-02 |
| Esol solubility (mol/l) | 1.49E-04 |
| Esol class | Soluble |
| Ali log s | -3.51 |
| Ali solubility (mg/ml) | 1.10E-01 |
| Ali solubility (mol/l) | 3.07E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -5.73 |
| Silicos-it solubility (mg/ml) | 6.72E-04 |
| Silicos-it solubility (mol/l) | 1.87E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.8 |
| 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 | 2.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.679 |
| Logd | 2.708 |
| Logp | 2.418 |
| F (20%) | 0.002 |
| F (30%) | 0.26 |
| Mdck | 1.98E-05 |
| Ppb | 0.8671 |
| Vdss | 1.894 |
| Fu | 0.1755 |
| Cyp1a2-inh | 0.854 |
| Cyp1a2-sub | 0.544 |
| Cyp2c19-inh | 0.66 |
| Cyp2c19-sub | 0.352 |
| Cl | 4.367 |
| T12 | 0.191 |
| H-ht | 0.595 |
| Dili | 0.9 |
| Roa | 0.279 |
| Fdamdd | 0.208 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.499 |
| Bcf | 0.544 |
| Igc50 | 4.18 |
| Lc50 | 4.689 |
| Lc50dm | 5.242 |
| Nr-ar | 0.317 |
| Nr-ar-lbd | 0.078 |
| Nr-ahr | 0.145 |
| Nr-aromatase | 0.254 |
| Nr-er | 0.139 |
| Nr-er-lbd | 0.692 |
| Nr-ppar-gamma | 0.744 |
| Sr-are | 0.849 |
| Sr-atad5 | 0.073 |
| Sr-hse | 0.041 |
| Sr-mmp | 0.063 |
| Sr-p53 | 0.634 |
| Vol | 308.714 |
| Dense | 1.156 |
| Flex | 20 |
| Nstereo | 0.1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.826 |
| Fsp3 | 2.488 |
| Mce-18 | 0.286 |
| Natural product-likeness | 44 |
| Alarm nmr | -2.169 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |