| General Information | |
|---|---|
| ZINC ID | ZINC000095563990 |
| Molecular Weight (Da) | 365 |
| SMILES | C[C@H]1OCc2sc(NC(=O)CC(C)(C)C)c(C(=O)N3CCCCC3)c21 |
| Molecular Formula | C19N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.476 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 2.852 |
| Activity (Ki) in nM | 39.811 |
| Polar Surface Area (PSA) | 86.88 |
| 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 | 0.6106885 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.58 |
| Xlogp3 | 3.29 |
| Wlogp | 3.29 |
| Mlogp | 2.15 |
| Silicos-it log p | 4.47 |
| Consensus log p | 3.36 |
| Esol log s | -3.92 |
| Esol solubility (mg/ml) | 0.0434 |
| Esol solubility (mol/l) | 0.000119 |
| Esol class | Soluble |
| Ali log s | -4.79 |
| Ali solubility (mg/ml) | 0.00592 |
| Ali solubility (mol/l) | 0.0000162 |
| Ali class | Moderately |
| Silicos-it logsw | -4.35 |
| Silicos-it solubility (mg/ml) | 0.0161 |
| Silicos-it solubility (mol/l) | 0.0000443 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.19 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.13 |
| Logd | 3.213 |
| Logp | 3.269 |
| F (20%) | 0.021 |
| F (30%) | 0.003 |
| Mdck | 1.50E-05 |
| Ppb | 0.9568 |
| Vdss | 1.178 |
| Fu | 0.0901 |
| Cyp1a2-inh | 0.119 |
| Cyp1a2-sub | 0.764 |
| Cyp2c19-inh | 0.878 |
| Cyp2c19-sub | 0.87 |
| Cl | 3.34 |
| T12 | 0.125 |
| H-ht | 0.906 |
| Dili | 0.538 |
| Roa | 0.623 |
| Fdamdd | 0.091 |
| Skinsen | 0.319 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.088 |
| Bcf | 1.048 |
| Igc50 | 3.485 |
| Lc50 | 4.057 |
| Lc50dm | 4.242 |
| Nr-ar | 0.063 |
| Nr-ar-lbd | 0.182 |
| Nr-ahr | 0.883 |
| Nr-aromatase | 0.811 |
| Nr-er | 0.123 |
| Nr-er-lbd | 0.608 |
| Nr-ppar-gamma | 0.935 |
| Sr-are | 0.191 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.708 |
| Sr-p53 | 0.258 |
| Vol | 367.838 |
| Dense | 0.99 |
| Flex | 0.353 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.868 |
| Synth | 3.165 |
| Fsp3 | 0.684 |
| Mce-18 | 68.75 |
| Natural product-likeness | -1.471 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |