| General Information | |
|---|---|
| ZINC ID | ZINC000028948301 |
| Molecular Weight (Da) | 381 |
| SMILES | CCCSC(=S)N1CC(C)(C)CS/C1=Nc1ccccc1C(C)C |
| Molecular Formula | C19N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.903 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 7.302 |
| Activity (Ki) in nM | 120.226 |
| 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 | 1.06208276 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.85 |
| Xlogp3 | 6.81 |
| Wlogp | 5.92 |
| Mlogp | 4.4 |
| Silicos-it log p | 6.68 |
| Consensus log p | 5.53 |
| Esol log s | -6.28 |
| Esol solubility (mg/ml) | 2.00E-04 |
| Esol solubility (mol/l) | 5.26E-07 |
| Esol class | Poorly sol |
| Ali log s | -8.68 |
| Ali solubility (mg/ml) | 7.92E-07 |
| Ali solubility (mol/l) | 2.08E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.97 |
| Silicos-it solubility (mg/ml) | 4.08E-04 |
| Silicos-it solubility (mol/l) | 1.07E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.79 |
| 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 | 4.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.814 |
| Logd | 5.335 |
| Logp | 5.359 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 2.09E-05 |
| Ppb | 1.0016 |
| Vdss | 1.785 |
| Fu | 0.0161 |
| Cyp1a2-inh | 0.447 |
| Cyp1a2-sub | 0.87 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.916 |
| Cl | 6.797 |
| T12 | 0.039 |
| H-ht | 0.343 |
| Dili | 0.97 |
| Roa | 0.066 |
| Fdamdd | 0.099 |
| Skinsen | 0.77 |
| Ec | 0.009 |
| Ei | 0.599 |
| Respiratory | 0.88 |
| Bcf | 1.722 |
| Igc50 | 5.01 |
| Lc50 | 6.525 |
| Lc50dm | 6.155 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.569 |
| Nr-aromatase | 0.983 |
| Nr-er | 0.545 |
| Nr-er-lbd | 0.253 |
| Nr-ppar-gamma | 0.897 |
| Sr-are | 0.906 |
| Sr-atad5 | 0.134 |
| Sr-hse | 0.984 |
| Sr-mmp | 0.941 |
| Sr-p53 | 0.139 |
| Vol | 384.406 |
| Dense | 0.989 |
| Flex | 14 |
| Nstereo | 0.429 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 4 |
| Synth | 0.569 |
| Fsp3 | 3.159 |
| Mce-18 | 0.579 |
| Natural product-likeness | 33 |
| Alarm nmr | -0.779 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |