| General Information | |
|---|---|
| ZINC ID | ZINC000029037994 |
| Molecular Weight (Da) | 393 |
| SMILES | Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)NCC(C)C |
| Molecular Formula | C21N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.833 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 3.862 |
| Activity (Ki) in nM | 14.125 |
| Polar Surface Area (PSA) | 74.86 |
| 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 | 0.84807515 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 2.93 |
| Xlogp3 | 4.44 |
| Wlogp | 4.28 |
| Mlogp | 2.88 |
| Silicos-it log p | 2.98 |
| Consensus log p | 3.5 |
| Esol log s | -4.84 |
| Esol solubility (mg/ml) | 5.68E-03 |
| Esol solubility (mol/l) | 1.45E-05 |
| Esol class | Moderately |
| Ali log s | -5.73 |
| Ali solubility (mg/ml) | 7.30E-04 |
| Ali solubility (mol/l) | 1.86E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.24 |
| Silicos-it solubility (mg/ml) | 2.27E-03 |
| Silicos-it solubility (mol/l) | 5.78E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.54 |
| 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 | 2 |
| Synthetic accessibility | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.211 |
| Logd | 4.043 |
| Logp | 4.671 |
| F (20%) | 0.957 |
| F (30%) | 0.073 |
| Mdck | 1.54E-05 |
| Ppb | 0.8602 |
| Vdss | 1.001 |
| Fu | 0.0805 |
| Cyp1a2-inh | 0.23 |
| Cyp1a2-sub | 0.871 |
| Cyp2c19-inh | 0.838 |
| Cyp2c19-sub | 0.817 |
| Cl | 3.032 |
| T12 | 0.077 |
| H-ht | 0.22 |
| Dili | 0.939 |
| Roa | 0.019 |
| Fdamdd | 0.354 |
| Skinsen | 0.27 |
| Ec | 0.004 |
| Ei | 0.148 |
| Respiratory | 0.225 |
| Bcf | 0.711 |
| Igc50 | 4.179 |
| Lc50 | 4.4 |
| Lc50dm | 3.861 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.022 |
| Nr-aromatase | 0.041 |
| Nr-er | 0.171 |
| Nr-er-lbd | 0.023 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.208 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.117 |
| Sr-mmp | 0.371 |
| Sr-p53 | 0.006 |
| Vol | 402.43 |
| Dense | 0.975 |
| Flex | 20 |
| Nstereo | 0.3 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.833 |
| Fsp3 | 2.948 |
| Mce-18 | 0.667 |
| Natural product-likeness | 70.286 |
| Alarm nmr | -1.519 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |