| General Information | |
|---|---|
| ZINC ID | ZINC000040918412 |
| Molecular Weight (Da) | 363 |
| SMILES | Cc1ccc(-c2cnc(C(C)(C)C)[nH]2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C18N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.463 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 2.292 |
| Activity (Ki) in nM | 776.247 |
| Polar Surface Area (PSA) | 83.67 |
| 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 | 0.83800268 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.93 |
| Xlogp3 | 2.57 |
| Wlogp | 3.4 |
| Mlogp | 1 |
| Silicos-it log p | 3.03 |
| Consensus log p | 2.59 |
| Esol log s | -3.77 |
| Esol solubility (mg/ml) | 0.0611 |
| Esol solubility (mol/l) | 0.000168 |
| Esol class | Soluble |
| Ali log s | -3.98 |
| Ali solubility (mg/ml) | 0.0385 |
| Ali solubility (mol/l) | 0.000106 |
| Ali class | Soluble |
| Silicos-it logsw | -5.41 |
| Silicos-it solubility (mg/ml) | 0.00141 |
| Silicos-it solubility (mol/l) | 0.00000387 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.69 |
| 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 | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.788 |
| Logd | 3.336 |
| Logp | 3.44 |
| F (20%) | 0.619 |
| F (30%) | 0.007 |
| Mdck | - |
| Ppb | 96.88% |
| Vdss | 0.805 |
| Fu | 5.50% |
| Cyp1a2-inh | 0.401 |
| Cyp1a2-sub | 0.448 |
| Cyp2c19-inh | 0.644 |
| Cyp2c19-sub | 0.132 |
| Cl | 8.128 |
| T12 | 0.251 |
| H-ht | 0.553 |
| Dili | 0.979 |
| Roa | 0.925 |
| Fdamdd | 0.891 |
| Skinsen | 0.026 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.72 |
| Bcf | 0.373 |
| Igc50 | 2.986 |
| Lc50 | 4.292 |
| Lc50dm | 4.612 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.164 |
| Nr-aromatase | 0.979 |
| Nr-er | 0.29 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.772 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.587 |
| Sr-p53 | 0.01 |
| Vol | 358.903 |
| Dense | 1.012 |
| Flex | 0.211 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.91 |
| Synth | 2.688 |
| Fsp3 | 0.5 |
| Mce-18 | 48.222 |
| Natural product-likeness | -1.696 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |