| General Information | |
|---|---|
| ZINC ID | ZINC000029038067 |
| Molecular Weight (Da) | 419 |
| SMILES | Cc1ccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CCCCCC1 |
| Molecular Formula | C23N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.728 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 4.25 |
| Activity (Ki) in nM | 1.995 |
| Polar Surface Area (PSA) | 66.07 |
| 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 | 0.75130975 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.75 |
| Xlogp3 | 4.5 |
| Wlogp | 4.53 |
| Mlogp | 3.32 |
| Silicos-it log p | 3.05 |
| Consensus log p | 3.83 |
| Esol log s | -5.16 |
| Esol solubility (mg/ml) | 2.90E-03 |
| Esol solubility (mol/l) | 6.93E-06 |
| Esol class | Moderately |
| Ali log s | -5.61 |
| Ali solubility (mg/ml) | 1.03E-03 |
| Ali solubility (mol/l) | 2.46E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.94 |
| Silicos-it solubility (mg/ml) | 4.82E-03 |
| Silicos-it solubility (mol/l) | 1.15E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.66 |
| 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 | 4.06 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.095 |
| Logd | 4.035 |
| Logp | 5.279 |
| F (20%) | 0.999 |
| F (30%) | 0.488 |
| Mdck | 1.42E-05 |
| Ppb | 0.9734 |
| Vdss | 1.014 |
| Fu | 0.029 |
| Cyp1a2-inh | 0.25 |
| Cyp1a2-sub | 0.957 |
| Cyp2c19-inh | 0.792 |
| Cyp2c19-sub | 0.802 |
| Cl | 3.303 |
| T12 | 0.067 |
| H-ht | 0.651 |
| Dili | 0.951 |
| Roa | 0.04 |
| Fdamdd | 0.252 |
| Skinsen | 0.176 |
| Ec | 0.003 |
| Ei | 0.056 |
| Respiratory | 0.801 |
| Bcf | 0.903 |
| Igc50 | 4.852 |
| Lc50 | 4.945 |
| Lc50dm | 3.928 |
| Nr-ar | 0.035 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.074 |
| Nr-aromatase | 0.775 |
| Nr-er | 0.3 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.715 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.422 |
| Sr-mmp | 0.879 |
| Sr-p53 | 0.023 |
| Vol | 428.466 |
| Dense | 0.976 |
| Flex | 27 |
| Nstereo | 0.148 |
| 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 | 0.739 |
| Fsp3 | 2.896 |
| Mce-18 | 0.696 |
| Natural product-likeness | 86.692 |
| Alarm nmr | -1.586 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |