| General Information | |
|---|---|
| ZINC ID | ZINC000101500786 |
| Molecular Weight (Da) | 387 |
| SMILES | CCCNC(=O)c1c(NC(=O)C23C[C@@H]4CC2C[C@H](C4)C3)sc2c1CCCC2 |
| Molecular Formula | C22N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.698 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 4.49 |
| Activity (Ki) in nM | 46.7735 |
| Polar Surface Area (PSA) | 86.44 |
| 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 | 0.81 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.97 |
| Xlogp3 | 6.23 |
| Wlogp | 4.34 |
| Mlogp | 5.18 |
| Silicos-it log p | 5.1 |
| Consensus log p | 5.37 |
| Esol log s | -7.01 |
| Esol solubility (mg/ml) | 0.0000502 |
| Esol solubility (mol/l) | 9.88E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.07 |
| Ali solubility (mg/ml) | 0.0000433 |
| Ali solubility (mol/l) | 8.52E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.45 |
| Silicos-it solubility (mg/ml) | 0.0000018 |
| Silicos-it solubility (mol/l) | 3.53E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.98 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.338 |
| Logd | 4.843 |
| Logp | 5.608 |
| F (20%) | 0.689 |
| F (30%) | 0.016 |
| Mdck | - |
| Ppb | 97.38% |
| Vdss | 0.944 |
| Fu | 2.05% |
| Cyp1a2-inh | 0.6 |
| Cyp1a2-sub | 0.457 |
| Cyp2c19-inh | 0.929 |
| Cyp2c19-sub | 0.689 |
| Cl | 2.823 |
| T12 | 0.033 |
| H-ht | 0.738 |
| Dili | 0.077 |
| Roa | 0.682 |
| Fdamdd | 0.927 |
| Skinsen | 0.183 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.868 |
| Bcf | 0.76 |
| Igc50 | 3.499 |
| Lc50 | 4.158 |
| Lc50dm | 4.289 |
| Nr-ar | 0.096 |
| Nr-ar-lbd | 0.096 |
| Nr-ahr | 0.917 |
| Nr-aromatase | 0.359 |
| Nr-er | 0.836 |
| Nr-er-lbd | 0.64 |
| Nr-ppar-gamma | 0.891 |
| Sr-are | 0.598 |
| Sr-atad5 | 0.253 |
| Sr-hse | 0.502 |
| Sr-mmp | 0.798 |
| Sr-p53 | 0.655 |
| Vol | 393.823 |
| Dense | 0.981 |
| Flex | 0.304 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.781 |
| Synth | 4.478 |
| Fsp3 | 0.727 |
| Mce-18 | 99.474 |
| Natural product-likeness | -1.166 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |