| General Information | |
|---|---|
| ZINC ID | ZINC000006053140 |
| Molecular Weight (Da) | 385 |
| SMILES | Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C19N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.118 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 1.784 |
| Activity (Ki) in nM | 1584.89 |
| Polar Surface Area (PSA) | 107.88 |
| 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 | 1.03073275 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.26 |
| Ilogp | 2.49 |
| Xlogp3 | 1.61 |
| Wlogp | 2.65 |
| Mlogp | 0.78 |
| Silicos-it log p | 1.91 |
| Consensus log p | 1.89 |
| Esol log s | -3.24 |
| Esol solubility (mg/ml) | 0.22 |
| Esol solubility (mol/l) | 0.000572 |
| Esol class | Soluble |
| Ali log s | -3.49 |
| Ali solubility (mg/ml) | 0.125 |
| Ali solubility (mol/l) | 0.000326 |
| Ali class | Soluble |
| Silicos-it logsw | -5.43 |
| Silicos-it solubility (mg/ml) | 0.00142 |
| Silicos-it solubility (mol/l) | 0.00000369 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.51 |
| 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 | 3.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.726 |
| Logd | 2.37 |
| Logp | 2.584 |
| F (20%) | 0.018 |
| F (30%) | 0.044 |
| Mdck | - |
| Ppb | 97.61% |
| Vdss | 0.326 |
| Fu | 4.52% |
| Cyp1a2-inh | 0.152 |
| Cyp1a2-sub | 0.093 |
| Cyp2c19-inh | 0.309 |
| Cyp2c19-sub | 0.076 |
| Cl | 8.553 |
| T12 | 0.38 |
| H-ht | 0.916 |
| Dili | 0.986 |
| Roa | 0.19 |
| Fdamdd | 0.497 |
| Skinsen | 0.076 |
| Ec | 0.003 |
| Ei | 0.032 |
| Respiratory | 0.018 |
| Bcf | 0.464 |
| Igc50 | 3.222 |
| Lc50 | 4.109 |
| Lc50dm | 4.139 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.735 |
| Nr-aromatase | 0.883 |
| Nr-er | 0.456 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.505 |
| Sr-are | 0.665 |
| Sr-atad5 | 0.017 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.689 |
| Sr-p53 | 0.338 |
| Vol | 374.443 |
| Dense | 1.028 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.869 |
| Synth | 2.079 |
| Fsp3 | 0.263 |
| Mce-18 | 44.333 |
| Natural product-likeness | -2.524 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |