| General Information | |
|---|---|
| ZINC ID | ZINC000040914331 |
| Molecular Weight (Da) | 369 |
| SMILES | CSC(=O)N1CC2(CCCCC2)CO/C1=Nc1cccc2ccccc12 |
| Molecular Formula | C21N2O2S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.457 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 26 |
| LogP | 5.684 |
| Activity (Ki) in nM | 5.754 |
| Polar Surface Area (PSA) | 67.2 |
| 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 | 1.009 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.63 |
| Xlogp3 | 5.94 |
| Wlogp | 5.21 |
| Mlogp | 4.14 |
| Silicos-it log p | 4.42 |
| Consensus log p | 4.67 |
| Esol log s | -5.95 |
| Esol solubility (mg/ml) | 0.00041 |
| Esol solubility (mol/l) | 0.00000111 |
| Esol class | Moderately |
| Ali log s | -7.13 |
| Ali solubility (mg/ml) | 0.0000275 |
| Ali solubility (mol/l) | 7.48E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.06 |
| Silicos-it solubility (mg/ml) | 0.000319 |
| Silicos-it solubility (mol/l) | 0.00000086 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.33 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.592 |
| Logd | 4.511 |
| Logp | 5.689 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.06E-05 |
| Ppb | 0.9834 |
| Vdss | 1.046 |
| Fu | 0.0173 |
| Cyp1a2-inh | 0.932 |
| Cyp1a2-sub | 0.517 |
| Cyp2c19-inh | 0.783 |
| Cyp2c19-sub | 0.574 |
| Cl | 1.744 |
| T12 | 0.019 |
| H-ht | 0.756 |
| Dili | 0.401 |
| Roa | 0.133 |
| Fdamdd | 0.77 |
| Skinsen | 0.121 |
| Ec | 0.003 |
| Ei | 0.049 |
| Respiratory | 0.947 |
| Bcf | 2.749 |
| Igc50 | 4.568 |
| Lc50 | 5.27 |
| Lc50dm | 6.148 |
| Nr-ar | 0.267 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.897 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.511 |
| Nr-er-lbd | 0.011 |
| Nr-ppar-gamma | 0.082 |
| Sr-are | 0.847 |
| Sr-atad5 | 0.078 |
| Sr-hse | 0.722 |
| Sr-mmp | 0.911 |
| Sr-p53 | 0.718 |
| Vol | 377.174 |
| Dense | 0.976 |
| Flex | 0.12 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 1 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 3 |
| Qed | 0.658 |
| Synth | 3.532 |
| Fsp3 | 0.429 |
| Mce-18 | 74.2 |
| Natural product-likeness | -0.204 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |