| General Information | |
|---|---|
| ZINC ID | ZINC000028822606 |
| Molecular Weight (Da) | 393 |
| SMILES | CCCc1ccc(/N=C2SCC3(CCCCC3)CN2C(=S)SC)cc1 |
| Molecular Formula | C20N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.684 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 7.631 |
| Activity (Ki) in nM | 7.079 |
| 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 | 0.97177976 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.03 |
| Xlogp3 | 7.17 |
| Wlogp | 5.89 |
| Mlogp | 4.63 |
| Silicos-it log p | 6.69 |
| Consensus log p | 5.68 |
| Esol log s | -6.64 |
| Esol solubility (mg/ml) | 0.0000901 |
| Esol solubility (mol/l) | 0.00000023 |
| Esol class | Poorly sol |
| Ali log s | -9.06 |
| Ali solubility (mg/ml) | 0.00000034 |
| Ali solubility (mol/l) | 8.80E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.14 |
| Silicos-it solubility (mg/ml) | 0.000286 |
| Silicos-it solubility (mol/l) | 0.00000072 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.6 |
| 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 | 4.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.155 |
| Logd | 5.059 |
| Logp | 6.11 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 1.93E-05 |
| Ppb | 0.9923 |
| Vdss | 1.572 |
| Fu | 0.0149 |
| Cyp1a2-inh | 0.837 |
| Cyp1a2-sub | 0.352 |
| Cyp2c19-inh | 0.788 |
| Cyp2c19-sub | 0.375 |
| Cl | 4.678 |
| T12 | 0.024 |
| H-ht | 0.672 |
| Dili | 0.886 |
| Roa | 0.101 |
| Fdamdd | 0.868 |
| Skinsen | 0.09 |
| Ec | 0.007 |
| Ei | 0.295 |
| Respiratory | 0.926 |
| Bcf | 2.293 |
| Igc50 | 5.123 |
| Lc50 | 6.301 |
| Lc50dm | 6.176 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.017 |
| Nr-ahr | 0.905 |
| Nr-aromatase | 0.979 |
| Nr-er | 0.539 |
| Nr-er-lbd | 0.254 |
| Nr-ppar-gamma | 0.906 |
| Sr-are | 0.954 |
| Sr-atad5 | 0.325 |
| Sr-hse | 0.987 |
| Sr-mmp | 0.97 |
| Sr-p53 | 0.505 |
| Vol | 393.145 |
| Dense | 0.997 |
| Flex | 0.25 |
| 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 | 0.563 |
| Synth | 3.481 |
| Fsp3 | 0.6 |
| Mce-18 | 59.5 |
| Natural product-likeness | -0.669 |
| Alarm nmr | 3 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |