| General Information | |
|---|---|
| ZINC ID | ZINC000028955369 |
| Molecular Weight (Da) | 418 |
| SMILES | CCCN1Cc2c(n(S(=O)(=O)CC)c3ccc(C(=O)N4CCC(C)CC4)cc23)C1 |
| Molecular Formula | C22N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.373 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 3.523 |
| Activity (Ki) in nM | 0.794 |
| 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 | 0.72587573 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 3.58 |
| Xlogp3 | 3.12 |
| Wlogp | 3.45 |
| Mlogp | 3.21 |
| Silicos-it log p | 2.61 |
| Consensus log p | 3.19 |
| Esol log s | -4.23 |
| Esol solubility (mg/ml) | 0.0247 |
| Esol solubility (mol/l) | 0.0000591 |
| Esol class | Moderately |
| Ali log s | -4.28 |
| Ali solubility (mg/ml) | 0.0219 |
| Ali solubility (mol/l) | 0.0000525 |
| Ali class | Moderately |
| Silicos-it logsw | -5 |
| Silicos-it solubility (mg/ml) | 0.00421 |
| Silicos-it solubility (mol/l) | 0.0000101 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.63 |
| 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 | 3.53 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.146 |
| Logd | 3.28 |
| Logp | 3.699 |
| F (20%) | 0.083 |
| F (30%) | 0.021 |
| Mdck | 2.52E-05 |
| Ppb | 0.6365 |
| Vdss | 2.169 |
| Fu | 0.5663 |
| Cyp1a2-inh | 0.076 |
| Cyp1a2-sub | 0.474 |
| Cyp2c19-inh | 0.286 |
| Cyp2c19-sub | 0.848 |
| Cl | 5.883 |
| T12 | 0.309 |
| H-ht | 0.948 |
| Dili | 0.903 |
| Roa | 0.106 |
| Fdamdd | 0.919 |
| Skinsen | 0.137 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.344 |
| Bcf | 0.986 |
| Igc50 | 3.443 |
| Lc50 | 4.867 |
| Lc50dm | 3.882 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.1 |
| Nr-aromatase | 0.205 |
| Nr-er | 0.138 |
| Nr-er-lbd | 0.847 |
| Nr-ppar-gamma | 0.108 |
| Sr-are | 0.46 |
| Sr-atad5 | 0.022 |
| Sr-hse | 0.506 |
| Sr-mmp | 0.047 |
| Sr-p53 | 0.672 |
| Vol | 419.53 |
| Dense | 0.994 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.748 |
| Synth | 2.716 |
| Fsp3 | 0.591 |
| Mce-18 | 60 |
| Natural product-likeness | -1.332 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |