| General Information | |
|---|---|
| ZINC ID | ZINC000015376005 |
| Molecular Weight (Da) | 380 |
| SMILES | COCCNC(=O)c1c(NC(=O)CN2CCCCC2)sc2c1CCCC2 |
| Molecular Formula | C19N3O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.896 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 2.31 |
| Activity (Ki) in nM | 151.356 |
| Polar Surface Area (PSA) | 98.91 |
| 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 | 0.55444401 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.25 |
| Xlogp3 | 2.94 |
| Wlogp | 1.86 |
| Mlogp | 1.34 |
| Silicos-it log p | 3.94 |
| Consensus log p | 2.67 |
| Esol log s | -3.59 |
| Esol solubility (mg/ml) | 9.68E-02 |
| Esol solubility (mol/l) | 2.55E-04 |
| Esol class | Soluble |
| Ali log s | -4.68 |
| Ali solubility (mg/ml) | 7.94E-03 |
| Ali solubility (mol/l) | 2.09E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.78 |
| Silicos-it solubility (mg/ml) | 6.27E-03 |
| Silicos-it solubility (mol/l) | 1.65E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.53 |
| 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 | 2 |
| Synthetic accessibility | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.143 |
| Logd | 2.862 |
| Logp | 2.832 |
| F (20%) | 0.527 |
| F (30%) | 0.085 |
| Mdck | 3.09E-05 |
| Ppb | 0.938 |
| Vdss | 1.359 |
| Fu | 0.0703 |
| Cyp1a2-inh | 0.51 |
| Cyp1a2-sub | 0.738 |
| Cyp2c19-inh | 0.669 |
| Cyp2c19-sub | 0.734 |
| Cl | 6.079 |
| T12 | 0.104 |
| H-ht | 0.071 |
| Dili | 0.132 |
| Roa | 0.608 |
| Fdamdd | 0.446 |
| Skinsen | 0.374 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.62 |
| Bcf | 0.58 |
| Igc50 | 2.819 |
| Lc50 | 2.984 |
| Lc50dm | 3.874 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.032 |
| Nr-ahr | 0.877 |
| Nr-aromatase | 0.076 |
| Nr-er | 0.145 |
| Nr-er-lbd | 0.611 |
| Nr-ppar-gamma | 0.689 |
| Sr-are | 0.278 |
| Sr-atad5 | 0.046 |
| Sr-hse | 0.017 |
| Sr-mmp | 0.246 |
| Sr-p53 | 0.109 |
| Vol | 378.835 |
| Dense | 1.001 |
| Flex | 18 |
| Nstereo | 0.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.714 |
| Fsp3 | 2.208 |
| Mce-18 | 0.684 |
| Natural product-likeness | 41 |
| Alarm nmr | -2.4 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Accepted |