| General Information | |
|---|---|
| ZINC ID | ZINC000028822635 |
| Molecular Weight (Da) | 405 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CS/C1=Nc1ccc2c(c1)CCCC2 |
| 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 | 23.988 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.93503421 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.75 |
| 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 | -6.349 |
| Logd | 4.739 |
| Logp | 6.373 |
| F (20%) | 0.002 |
| F (30%) | 0.008 |
| Mdck | 2.02E-05 |
| Ppb | 0.9939 |
| Vdss | 1.666 |
| Fu | 0.0133 |
| Cyp1a2-inh | 0.936 |
| Cyp1a2-sub | 0.315 |
| Cyp2c19-inh | 0.781 |
| Cyp2c19-sub | 0.196 |
| Cl | 3.585 |
| T12 | 0.018 |
| H-ht | 0.714 |
| Dili | 0.874 |
| Roa | 0.129 |
| Fdamdd | 0.913 |
| Skinsen | 0.152 |
| Ec | 0.006 |
| Ei | 0.378 |
| Respiratory | 0.916 |
| Bcf | 2.227 |
| Igc50 | 5.268 |
| Lc50 | 6.233 |
| Lc50dm | 6.15 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.256 |
| Nr-ahr | 0.957 |
| Nr-aromatase | 0.979 |
| Nr-er | 0.63 |
| Nr-er-lbd | 0.316 |
| Nr-ppar-gamma | 0.921 |
| Sr-are | 0.966 |
| Sr-atad5 | 0.423 |
| Sr-hse | 0.99 |
| Sr-mmp | 0.979 |
| Sr-p53 | 0.879 |
| 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 | 1 |
| Toxicophores | 4 |
| Qed | 0.518 |
| Synth | 3.608 |
| Fsp3 | 0.619 |
| Mce-18 | 77.824 |
| Natural product-likeness | -0.696 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |