| General Information | |
|---|---|
| ZINC ID | ZINC000013980850 |
| Molecular Weight (Da) | 405 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CS/C1=Nc1cccc2c1CCCC2 |
| Molecular Formula | C21N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.923 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 7.746 |
| Activity (Ki) in nM | 6.0256 |
| Polar Surface Area (PSA) | 98.29 |
| 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 | 0.951 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.76 |
| Xlogp3 | 7.21 |
| Wlogp | 5.82 |
| Mlogp | 4.85 |
| Silicos-it log p | 6.78 |
| Consensus log p | 5.68 |
| Esol log s | -6.86 |
| Esol solubility (mg/ml) | 0.0000554 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -9.1 |
| Ali solubility (mg/ml) | 0.00000032 |
| Ali solubility (mol/l) | 8.00E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.04 |
| Silicos-it solubility (mg/ml) | 0.000369 |
| Silicos-it solubility (mol/l) | 0.00000091 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.65 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 4.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.398 |
| Logd | 4.65 |
| Logp | 6.465 |
| F (20%) | 0.002 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 98.81% |
| Vdss | 1.578 |
| Fu | 1.40% |
| Cyp1a2-inh | 0.892 |
| Cyp1a2-sub | 0.405 |
| Cyp2c19-inh | 0.824 |
| Cyp2c19-sub | 0.356 |
| Cl | 3.259 |
| T12 | 0.017 |
| H-ht | 0.802 |
| Dili | 0.705 |
| Roa | 0.191 |
| Fdamdd | 0.898 |
| Skinsen | 0.091 |
| Ec | 0.004 |
| Ei | 0.144 |
| Respiratory | 0.944 |
| Bcf | 2.044 |
| Igc50 | 5.116 |
| Lc50 | 6.158 |
| Lc50dm | 5.988 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.037 |
| Nr-ahr | 0.947 |
| Nr-aromatase | 0.969 |
| Nr-er | 0.518 |
| Nr-er-lbd | 0.291 |
| Nr-ppar-gamma | 0.953 |
| Sr-are | 0.951 |
| Sr-atad5 | 0.234 |
| Sr-hse | 0.989 |
| Sr-mmp | 0.971 |
| Sr-p53 | 0.725 |
| Vol | 401.885 |
| Dense | 1.006 |
| Flex | 0.12 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.518 |
| Synth | 3.669 |
| Fsp3 | 0.619 |
| Mce-18 | 77.824 |
| Natural product-likeness | -0.571 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |