| General Information | |
|---|---|
| ZINC ID | ZINC000028822640 |
| Molecular Weight (Da) | 393 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CS/C1=Nc1cccc2nonc12 |
| Molecular Formula | C17N4O1S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.168 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 5.802 |
| Activity (Ki) in nM | 0.891 |
| Polar Surface Area (PSA) | 137.21 |
| 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 | 0.84431427 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.63 |
| Xlogp3 | 5.09 |
| Wlogp | 4.48 |
| Mlogp | 3.37 |
| Silicos-it log p | 4.7 |
| Consensus log p | 4.25 |
| Esol log s | -5.55 |
| Esol solubility (mg/ml) | 0.00111 |
| Esol solubility (mol/l) | 0.00000282 |
| Esol class | Moderately |
| Ali log s | -7.71 |
| Ali solubility (mg/ml) | 0.00000758 |
| Ali solubility (mol/l) | 1.93E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.09 |
| Silicos-it solubility (mg/ml) | 0.00322 |
| Silicos-it solubility (mol/l) | 0.0000082 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.08 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 4.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.499 |
| Logd | 4.436 |
| Logp | 4.623 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 9.96E-06 |
| Ppb | 0.9857 |
| Vdss | 1.192 |
| Fu | 0.0135 |
| Cyp1a2-inh | 0.981 |
| Cyp1a2-sub | 0.243 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.35 |
| Cl | 1.41 |
| T12 | 0.047 |
| H-ht | 0.937 |
| Dili | 0.986 |
| Roa | 0.122 |
| Fdamdd | 0.93 |
| Skinsen | 0.6 |
| Ec | 0.004 |
| Ei | 0.194 |
| Respiratory | 0.943 |
| Bcf | 1.828 |
| Igc50 | 4.856 |
| Lc50 | 6.484 |
| Lc50dm | 5.703 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.034 |
| Nr-ahr | 0.985 |
| Nr-aromatase | 0.035 |
| Nr-er | 0.673 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.597 |
| Sr-are | 0.963 |
| Sr-atad5 | 0.844 |
| Sr-hse | 0.895 |
| Sr-mmp | 0.932 |
| Sr-p53 | 0.056 |
| Vol | 360.848 |
| Dense | 1.087 |
| Flex | 0.125 |
| 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 | 0.643 |
| Synth | 3.903 |
| Fsp3 | 0.529 |
| Mce-18 | 75.923 |
| Natural product-likeness | -1.134 |
| Alarm nmr | 4 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |