| General Information | |
|---|---|
| ZINC ID | ZINC000028955318 |
| Molecular Weight (Da) | 446 |
| SMILES | CCS(=O)(=O)n1c2c(c3cc(C(=O)N(C)CCC(C)C)ccc31)CN(C1CCCC1)C2 |
| Molecular Formula | C24N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.245 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 4.464 |
| Activity (Ki) in nM | 38.019 |
| Polar Surface Area (PSA) | 71 |
| 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 | 0.41777008 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.19 |
| Xlogp3 | 3.9 |
| Wlogp | 4.61 |
| Mlogp | 3.64 |
| Silicos-it log p | 3.19 |
| Consensus log p | 3.9 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 0.00799 |
| Esol solubility (mol/l) | 0.0000179 |
| Esol class | Moderately |
| Ali log s | -5.09 |
| Ali solubility (mg/ml) | 0.00363 |
| Ali solubility (mol/l) | 0.00000814 |
| Ali class | Moderately |
| Silicos-it logsw | -5.41 |
| Silicos-it solubility (mg/ml) | 0.00175 |
| Silicos-it solubility (mol/l) | 0.00000394 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 4.22 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.294 |
| Logd | 3.811 |
| Logp | 3.926 |
| F (20%) | 0.1 |
| F (30%) | 0.451 |
| Mdck | 2.22E-05 |
| Ppb | 0.5594 |
| Vdss | 1.818 |
| Fu | 0.4758 |
| Cyp1a2-inh | 0.071 |
| Cyp1a2-sub | 0.43 |
| Cyp2c19-inh | 0.482 |
| Cyp2c19-sub | 0.923 |
| Cl | 5.666 |
| T12 | 0.351 |
| H-ht | 0.964 |
| Dili | 0.864 |
| Roa | 0.108 |
| Fdamdd | 0.94 |
| Skinsen | 0.09 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.218 |
| Bcf | 1.319 |
| Igc50 | 4.341 |
| Lc50 | 5.473 |
| Lc50dm | 4.217 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.112 |
| Nr-aromatase | 0.782 |
| Nr-er | 0.14 |
| Nr-er-lbd | 0.751 |
| Nr-ppar-gamma | 0.123 |
| Sr-are | 0.516 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.551 |
| Sr-mmp | 0.297 |
| Sr-p53 | 0.782 |
| Vol | 454.122 |
| Dense | 0.98 |
| Flex | 0.364 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.64 |
| Synth | 2.882 |
| Fsp3 | 0.625 |
| Mce-18 | 61.333 |
| Natural product-likeness | -1.02 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |