| General Information | |
|---|---|
| ZINC ID | ZINC000013980848 |
| Molecular Weight (Da) | 401 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CS/C1=Nc1cccc2ccccc12 |
| Molecular Formula | C21N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.891 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 26 |
| LogP | 7.141 |
| Activity (Ki) in nM | 3.981 |
| 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 | 1.036 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.54 |
| Xlogp3 | 7.08 |
| Wlogp | 6.09 |
| Mlogp | 4.65 |
| Silicos-it log p | 6.43 |
| Consensus log p | 5.56 |
| Esol log s | -6.87 |
| Esol solubility (mg/ml) | 0.0000539 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -8.96 |
| Ali solubility (mg/ml) | 0.00000043 |
| Ali solubility (mol/l) | 1.09E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.61 |
| Silicos-it solubility (mg/ml) | 0.0000983 |
| Silicos-it solubility (mol/l) | 0.00000024 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.72 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.416 |
| Logd | 4.808 |
| Logp | 5.927 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.41E-05 |
| Ppb | 0.9861 |
| Vdss | 1.299 |
| Fu | 0.0141 |
| Cyp1a2-inh | 0.961 |
| Cyp1a2-sub | 0.295 |
| Cyp2c19-inh | 0.822 |
| Cyp2c19-sub | 0.401 |
| Cl | 4.38 |
| T12 | 0.021 |
| H-ht | 0.865 |
| Dili | 0.94 |
| Roa | 0.191 |
| Fdamdd | 0.873 |
| Skinsen | 0.365 |
| Ec | 0.005 |
| Ei | 0.535 |
| Respiratory | 0.936 |
| Bcf | 2.195 |
| Igc50 | 5.041 |
| Lc50 | 6.021 |
| Lc50dm | 5.943 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.139 |
| Nr-ahr | 0.948 |
| Nr-aromatase | 0.973 |
| Nr-er | 0.53 |
| Nr-er-lbd | 0.268 |
| Nr-ppar-gamma | 0.899 |
| Sr-are | 0.964 |
| Sr-atad5 | 0.678 |
| Sr-hse | 0.988 |
| Sr-mmp | 0.967 |
| Sr-p53 | 0.74 |
| Vol | 396.612 |
| Dense | 1.009 |
| Flex | 0.12 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 4 |
| Qed | 0.509 |
| Synth | 3.447 |
| Fsp3 | 0.429 |
| Mce-18 | 74.2 |
| Natural product-likeness | -0.681 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |