| General Information | |
|---|---|
| ZINC ID | ZINC000028822632 |
| Molecular Weight (Da) | 391 |
| SMILES | CSC(=S)N1CC2(CCCCC2)CS/C1=Nc1cccc2c1CCC2 |
| Molecular Formula | C20N2S3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.322 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 7.29 |
| Activity (Ki) in nM | 5.012 |
| 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 | 1.01168298 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.6 |
| Ilogp | 3.76 |
| Xlogp3 | 6.67 |
| Wlogp | 5.43 |
| Mlogp | 4.63 |
| Silicos-it log p | 6.54 |
| Consensus log p | 5.41 |
| Esol log s | -6.44 |
| Esol solubility (mg/ml) | 0.000141 |
| Esol solubility (mol/l) | 0.00000036 |
| Esol class | Poorly sol |
| Ali log s | -8.54 |
| Ali solubility (mg/ml) | 0.00000114 |
| Ali solubility (mol/l) | 2.91E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.77 |
| Silicos-it solubility (mg/ml) | 0.000659 |
| Silicos-it solubility (mol/l) | 0.00000169 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.95 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 4.36 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.253 |
| Logd | 4.57 |
| Logp | 6.042 |
| F (20%) | 0.002 |
| F (30%) | 0.004 |
| Mdck | 2.21E-05 |
| Ppb | 0.9855 |
| Vdss | 1.523 |
| Fu | 0.0144 |
| Cyp1a2-inh | 0.935 |
| Cyp1a2-sub | 0.454 |
| Cyp2c19-inh | 0.841 |
| Cyp2c19-sub | 0.459 |
| Cl | 3.196 |
| T12 | 0.021 |
| H-ht | 0.827 |
| Dili | 0.674 |
| Roa | 0.213 |
| Fdamdd | 0.899 |
| Skinsen | 0.08 |
| Ec | 0.004 |
| Ei | 0.123 |
| Respiratory | 0.947 |
| Bcf | 2.159 |
| Igc50 | 5.004 |
| Lc50 | 6.032 |
| Lc50dm | 5.915 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.05 |
| Nr-ahr | 0.953 |
| Nr-aromatase | 0.97 |
| Nr-er | 0.533 |
| Nr-er-lbd | 0.303 |
| Nr-ppar-gamma | 0.962 |
| Sr-are | 0.954 |
| Sr-atad5 | 0.314 |
| Sr-hse | 0.988 |
| Sr-mmp | 0.969 |
| Sr-p53 | 0.755 |
| Vol | 384.589 |
| Dense | 1.014 |
| 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 | 0.562 |
| Synth | 3.692 |
| Fsp3 | 0.6 |
| Mce-18 | 77.438 |
| Natural product-likeness | -0.605 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |