| General Information | |
|---|---|
| ZINC ID | ZINC000072109231 |
| Molecular Weight (Da) | 306 |
| SMILES | CCCc1nc2cc(S(=O)(=O)CC)ccc2n1CC1CC1 |
| Molecular Formula | C16N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 83.11 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 21 |
| LogP | 3.585 |
| Activity (Ki) in nM | 199.526 |
| Polar Surface Area (PSA) | 60.34 |
| 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 | 0.28842139 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.56 |
| Ilogp | 2.77 |
| Xlogp3 | 2.91 |
| Wlogp | 4.21 |
| Mlogp | 2.74 |
| Silicos-it log p | 3.13 |
| Consensus log p | 3.15 |
| Esol log s | -3.49 |
| Esol solubility (mg/ml) | 9.82E-02 |
| Esol solubility (mol/l) | 3.20E-04 |
| Esol class | Soluble |
| Ali log s | -3.84 |
| Ali solubility (mg/ml) | 4.45E-02 |
| Ali solubility (mol/l) | 1.45E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -4.99 |
| Silicos-it solubility (mg/ml) | 3.14E-03 |
| Silicos-it solubility (mol/l) | 1.02E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.1 |
| 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 | 2.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.714 |
| Logd | 2.831 |
| Logp | 2.773 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 2.82E-05 |
| Ppb | 0.6703 |
| Vdss | 0.678 |
| Fu | 0.3129 |
| Cyp1a2-inh | 0.381 |
| Cyp1a2-sub | 0.856 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.78 |
| Cl | 3.23 |
| T12 | 0.243 |
| H-ht | 0.724 |
| Dili | 0.827 |
| Roa | 0.249 |
| Fdamdd | 0.934 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.73 |
| Bcf | 0.934 |
| Igc50 | 3.658 |
| Lc50 | 4.134 |
| Lc50dm | 4.315 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.113 |
| Nr-aromatase | 0.348 |
| Nr-er | 0.188 |
| Nr-er-lbd | 0.085 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.328 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.199 |
| Sr-mmp | 0.212 |
| Sr-p53 | 0.096 |
| Vol | 307.16 |
| Dense | 0.997 |
| Flex | 15 |
| Nstereo | 0.4 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.823 |
| Fsp3 | 2.285 |
| Mce-18 | 0.562 |
| Natural product-likeness | 40.32 |
| Alarm nmr | -2.132 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |