| General Information | |
|---|---|
| ZINC ID | ZINC000095592302 |
| Molecular Weight (Da) | 332 |
| SMILES | CCN(CC)c1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1 |
| Molecular Formula | C18N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.691 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 23 |
| LogP | 3.671 |
| Activity (Ki) in nM | 3630.781 |
| Polar Surface Area (PSA) | 57.79 |
| 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 | 0.88154286 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.33 |
| Ilogp | 2.88 |
| Xlogp3 | 3.6 |
| Wlogp | 4.25 |
| Mlogp | 2.86 |
| Silicos-it log p | 2.8 |
| Consensus log p | 3.28 |
| Esol log s | -4.09 |
| Esol solubility (mg/ml) | 2.68E-02 |
| Esol solubility (mol/l) | 8.07E-05 |
| Esol class | Moderately |
| Ali log s | -4.5 |
| Ali solubility (mg/ml) | 1.05E-02 |
| Ali solubility (mol/l) | 3.16E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.58 |
| Silicos-it solubility (mg/ml) | 8.85E-05 |
| Silicos-it solubility (mol/l) | 2.66E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 2 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.64 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.632 |
| Logd | 3.822 |
| Logp | 4.33 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 2.81E-05 |
| Ppb | 0.9491 |
| Vdss | 0.773 |
| Fu | 0.0413 |
| Cyp1a2-inh | 0.674 |
| Cyp1a2-sub | 0.874 |
| Cyp2c19-inh | 0.959 |
| Cyp2c19-sub | 0.173 |
| Cl | 5.342 |
| T12 | 0.081 |
| H-ht | 0.226 |
| Dili | 0.969 |
| Roa | 0.525 |
| Fdamdd | 0.283 |
| Skinsen | 0.128 |
| Ec | 0.013 |
| Ei | 0.295 |
| Respiratory | 0.862 |
| Bcf | 1.013 |
| Igc50 | 4.315 |
| Lc50 | 4.417 |
| Lc50dm | 5.318 |
| Nr-ar | 0.054 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.159 |
| Nr-aromatase | 0.778 |
| Nr-er | 0.383 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.557 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.338 |
| Sr-p53 | 0.018 |
| Vol | 345.036 |
| Dense | 0.963 |
| Flex | 14 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.846 |
| Fsp3 | 1.854 |
| Mce-18 | 0.333 |
| Natural product-likeness | 14 |
| Alarm nmr | -1.719 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |