| General Information | |
|---|---|
| ZINC ID | ZINC000040901371 |
| Molecular Weight (Da) | 379 |
| SMILES | Cc1ccc(-c2noc(CC(C)(C)C)n2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C18N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.322 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 2.262 |
| Activity (Ki) in nM | 58.884 |
| Polar Surface Area (PSA) | 93.91 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.78566026 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.56 |
| Ilogp | 3.68 |
| Xlogp3 | 2.96 |
| Wlogp | 3.35 |
| Mlogp | 1.69 |
| Silicos-it log p | 2.73 |
| Consensus log p | 2.88 |
| Esol log s | -4.04 |
| Esol solubility (mg/ml) | 0.0346 |
| Esol solubility (mol/l) | 0.0000911 |
| Esol class | Moderately |
| Ali log s | -4.59 |
| Ali solubility (mg/ml) | 0.00964 |
| Ali solubility (mol/l) | 0.0000254 |
| Ali class | Moderately |
| Silicos-it logsw | -5.44 |
| Silicos-it solubility (mg/ml) | 0.00139 |
| Silicos-it solubility (mol/l) | 0.00000366 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.51 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.402 |
| Logd | 3.442 |
| Logp | 3.789 |
| F (20%) | 0.025 |
| F (30%) | 0.002 |
| Mdck | 2.96E-05 |
| Ppb | 0.978 |
| Vdss | 0.587 |
| Fu | 0.0235 |
| Cyp1a2-inh | 0.405 |
| Cyp1a2-sub | 0.104 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.228 |
| Cl | 8.653 |
| T12 | 0.248 |
| H-ht | 0.908 |
| Dili | 0.991 |
| Roa | 0.275 |
| Fdamdd | 0.146 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.71 |
| Bcf | 1.037 |
| Igc50 | 2.984 |
| Lc50 | 3.167 |
| Lc50dm | 3.907 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.062 |
| Nr-aromatase | 0.53 |
| Nr-er | 0.551 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.871 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.296 |
| Sr-p53 | 0.012 |
| Vol | 367.693 |
| Dense | 1.031 |
| Flex | 0.263 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.812 |
| Synth | 2.426 |
| Fsp3 | 0.556 |
| Mce-18 | 48 |
| Natural product-likeness | -2.285 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |