| General Information | |
|---|---|
| ZINC ID | ZINC000029038120 |
| Molecular Weight (Da) | 419 |
| SMILES | CC(C)c1ccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)N1CCCC1 |
| Molecular Formula | C23N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.676 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.045 |
| Activity (Ki) in nM | 0.398 |
| 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 | 0.83270472 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.47 |
| Xlogp3 | 4.55 |
| Wlogp | 4.57 |
| Mlogp | 3.32 |
| Silicos-it log p | 3.19 |
| Consensus log p | 3.82 |
| Esol log s | -5.12 |
| Esol solubility (mg/ml) | 3.14E-03 |
| Esol solubility (mol/l) | 7.50E-06 |
| Esol class | Moderately |
| Ali log s | -5.66 |
| Ali solubility (mg/ml) | 9.15E-04 |
| Ali solubility (mol/l) | 2.19E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.82 |
| Silicos-it solubility (mg/ml) | 6.38E-03 |
| Silicos-it solubility (mol/l) | 1.52E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.62 |
| 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 | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.828 |
| Logd | 4.116 |
| Logp | 4.805 |
| F (20%) | 0.998 |
| F (30%) | 0.107 |
| Mdck | 1.27E-05 |
| Ppb | 0.9754 |
| Vdss | 1.079 |
| Fu | 0.0279 |
| Cyp1a2-inh | 0.228 |
| Cyp1a2-sub | 0.958 |
| Cyp2c19-inh | 0.792 |
| Cyp2c19-sub | 0.869 |
| Cl | 3.048 |
| T12 | 0.062 |
| H-ht | 0.777 |
| Dili | 0.953 |
| Roa | 0.134 |
| Fdamdd | 0.394 |
| Skinsen | 0.056 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.834 |
| Bcf | 0.992 |
| Igc50 | 4.572 |
| Lc50 | 5.081 |
| Lc50dm | 3.999 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.074 |
| Nr-aromatase | 0.948 |
| Nr-er | 0.274 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.711 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.232 |
| Sr-mmp | 0.864 |
| Sr-p53 | 0.018 |
| Vol | 428.466 |
| Dense | 0.976 |
| Flex | 25 |
| Nstereo | 0.2 |
| 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 | 0.735 |
| Fsp3 | 3.029 |
| Mce-18 | 0.696 |
| Natural product-likeness | 88 |
| Alarm nmr | -1.351 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |