| General Information | |
|---|---|
| ZINC ID | ZINC000008161638 |
| Molecular Weight (Da) | 407 |
| SMILES | Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CCOCC1 |
| Molecular Formula | C21N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.06 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 2.564 |
| Activity (Ki) in nM | 5.012 |
| Polar Surface Area (PSA) | 75.3 |
| 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 | 0.72724402 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.45 |
| Xlogp3 | 2.92 |
| Wlogp | 2.99 |
| Mlogp | 2.07 |
| Silicos-it log p | 2.17 |
| Consensus log p | 2.72 |
| Esol log s | -4.09 |
| Esol solubility (mg/ml) | 3.27E-02 |
| Esol solubility (mol/l) | 8.04E-05 |
| Esol class | Moderately |
| Ali log s | -4.16 |
| Ali solubility (mg/ml) | 2.80E-02 |
| Ali solubility (mol/l) | 6.88E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.13 |
| Silicos-it solubility (mg/ml) | 2.99E-02 |
| Silicos-it solubility (mol/l) | 7.36E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.71 |
| 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 | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.398 |
| Logd | 3.078 |
| Logp | 3.388 |
| F (20%) | 0.938 |
| F (30%) | 0.101 |
| Mdck | 1.42E-05 |
| Ppb | 0.9462 |
| Vdss | 1.29 |
| Fu | 0.0542 |
| Cyp1a2-inh | 0.107 |
| Cyp1a2-sub | 0.229 |
| Cyp2c19-inh | 0.642 |
| Cyp2c19-sub | 0.768 |
| Cl | 3.758 |
| T12 | 0.109 |
| H-ht | 0.611 |
| Dili | 0.958 |
| Roa | 0.041 |
| Fdamdd | 0.075 |
| Skinsen | 0.113 |
| Ec | 0.003 |
| Ei | 0.047 |
| Respiratory | 0.116 |
| Bcf | 0.454 |
| Igc50 | 3.184 |
| Lc50 | 3.665 |
| Lc50dm | 3.546 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.059 |
| Nr-aromatase | 0.804 |
| Nr-er | 0.314 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.531 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.112 |
| Sr-mmp | 0.559 |
| Sr-p53 | 0.007 |
| Vol | 402.664 |
| Dense | 1.009 |
| Flex | 26 |
| Nstereo | 0.154 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.774 |
| Fsp3 | 2.94 |
| Mce-18 | 0.667 |
| Natural product-likeness | 86.086 |
| Alarm nmr | -1.783 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |