| General Information | |
|---|---|
| ZINC ID | ZINC000029047271 |
| Molecular Weight (Da) | 407 |
| SMILES | O=[S@](Cc1ccc(Cl)cc1)c1cc2nc(C3CCCCC3)[nH]c2cc1Cl |
| Molecular Formula | C20Cl2N2O1S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.496 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 5.741 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 64.96 |
| 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 | 1.22113204 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.35 |
| Ilogp | 3.39 |
| Xlogp3 | 5.66 |
| Wlogp | 6.94 |
| Mlogp | 4.54 |
| Silicos-it log p | 5.55 |
| Consensus log p | 5.22 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 3.28E-04 |
| Esol solubility (mol/l) | 8.05E-07 |
| Esol class | Poorly sol |
| Ali log s | -6.79 |
| Ali solubility (mg/ml) | 6.63E-05 |
| Ali solubility (mol/l) | 1.63E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.43 |
| Silicos-it solubility (mg/ml) | 1.50E-06 |
| Silicos-it solubility (mol/l) | 3.68E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.189 |
| Logd | 4.232 |
| Logp | 6.355 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 1.97E-05 |
| Ppb | 1.0059 |
| Vdss | 2.401 |
| Fu | 0.0046 |
| Cyp1a2-inh | 0.568 |
| Cyp1a2-sub | 0.7 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.065 |
| Cl | 3.922 |
| T12 | 0.086 |
| H-ht | 0.144 |
| Dili | 0.929 |
| Roa | 0.605 |
| Fdamdd | 0.982 |
| Skinsen | 0.087 |
| Ec | 0.003 |
| Ei | 0.042 |
| Respiratory | 0.948 |
| Bcf | 3.29 |
| Igc50 | 5.529 |
| Lc50 | 7.186 |
| Lc50dm | 6.842 |
| Nr-ar | 0.387 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.894 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.745 |
| Nr-er-lbd | 0.053 |
| Nr-ppar-gamma | 0.067 |
| Sr-are | 0.9 |
| Sr-atad5 | 0.879 |
| Sr-hse | 0.207 |
| Sr-mmp | 0.92 |
| Sr-p53 | 0.831 |
| Vol | 381.51 |
| Dense | 1.064 |
| Flex | 22 |
| Nstereo | 0.182 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 3 |
| Synth | 0.522 |
| Fsp3 | 3.497 |
| Mce-18 | 0.35 |
| Natural product-likeness | 72.333 |
| Alarm nmr | -0.899 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |