| General Information | |
|---|---|
| ZINC ID | ZINC000101500795 |
| Molecular Weight (Da) | 402 |
| SMILES | CCCNC(=O)c1c(NC(=O)C23C[C@@H]4CC2C[C@H](C4)C3)sc2c1CCN(C)C2 |
| Molecular Formula | C22N3O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.914 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.333 |
| Activity (Ki) in nM | 5.888 |
| Polar Surface Area (PSA) | 89.68 |
| 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 | 0.76743811 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.21 |
| Xlogp3 | 2.37 |
| Wlogp | 2.92 |
| Mlogp | 2.53 |
| Silicos-it log p | 2.43 |
| Consensus log p | 2.46 |
| Esol log s | -3.44 |
| Esol solubility (mg/ml) | 1.25E-01 |
| Esol solubility (mol/l) | 3.66E-04 |
| Esol class | Soluble |
| Ali log s | -2.93 |
| Ali solubility (mg/ml) | 4.02E-01 |
| Ali solubility (mol/l) | 1.18E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.7 |
| Silicos-it solubility (mg/ml) | 6.85E-02 |
| Silicos-it solubility (mol/l) | 2.00E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.71 |
| 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 | 0 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.226 |
| Logd | 4.252 |
| Logp | 4.009 |
| F (20%) | 0.035 |
| F (30%) | 0.006 |
| Mdck | 9.18E-06 |
| Ppb | 0.925 |
| Vdss | 1.248 |
| Fu | 0.0944 |
| Cyp1a2-inh | 0.369 |
| Cyp1a2-sub | 0.821 |
| Cyp2c19-inh | 0.846 |
| Cyp2c19-sub | 0.874 |
| Cl | 6.193 |
| T12 | 0.046 |
| H-ht | 0.794 |
| Dili | 0.131 |
| Roa | 0.648 |
| Fdamdd | 0.942 |
| Skinsen | 0.249 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.924 |
| Bcf | 0.437 |
| Igc50 | 2.637 |
| Lc50 | 3.443 |
| Lc50dm | 3.654 |
| Nr-ar | 0.111 |
| Nr-ar-lbd | 0.155 |
| Nr-ahr | 0.567 |
| Nr-aromatase | 0.041 |
| Nr-er | 0.649 |
| Nr-er-lbd | 0.736 |
| Nr-ppar-gamma | 0.384 |
| Sr-are | 0.245 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.089 |
| Sr-mmp | 0.204 |
| Sr-p53 | 0.176 |
| Vol | 404.82 |
| Dense | 0.991 |
| Flex | 23 |
| Nstereo | 0.304 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.792 |
| Fsp3 | 4.596 |
| Mce-18 | 0.727 |
| Natural product-likeness | 101.684 |
| Alarm nmr | -1.079 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |