| General Information | |
|---|---|
| ZINC ID | ZINC000261126917 |
| Molecular Weight (Da) | 362 |
| SMILES | CCCNC(=O)c1c(NC(=O)[C@@H]2C[C@H]3CC[C@H]2C3)sc2c1CCOC2 |
| Molecular Formula | C19N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.691 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 2.766 |
| Activity (Ki) in nM | 104.713 |
| Polar Surface Area (PSA) | 95.67 |
| 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 | 0.55052852 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.68 |
| Ilogp | 0 |
| Xlogp3 | 3.57 |
| Wlogp | 2.99 |
| Mlogp | 2.15 |
| Silicos-it log p | 4.32 |
| Consensus log p | 2.61 |
| Esol log s | -4.02 |
| Esol solubility (mg/ml) | 3.44E-02 |
| Esol solubility (mol/l) | 9.49E-05 |
| Esol class | Moderately |
| Ali log s | -5.26 |
| Ali solubility (mg/ml) | 1.97E-03 |
| Ali solubility (mol/l) | 5.43E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.63 |
| Silicos-it solubility (mg/ml) | 8.42E-03 |
| Silicos-it solubility (mol/l) | 2.32E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.98 |
| 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 | 5.27 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.72 |
| Logd | 3.972 |
| Logp | 3.784 |
| F (20%) | 0.065 |
| F (30%) | 0.099 |
| Mdck | 3.66E-05 |
| Ppb | 0.9547 |
| Vdss | 0.928 |
| Fu | 0.0409 |
| Cyp1a2-inh | 0.867 |
| Cyp1a2-sub | 0.786 |
| Cyp2c19-inh | 0.893 |
| Cyp2c19-sub | 0.812 |
| Cl | 4.537 |
| T12 | 0.118 |
| H-ht | 0.921 |
| Dili | 0.877 |
| Roa | 0.784 |
| Fdamdd | 0.943 |
| Skinsen | 0.55 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.694 |
| Bcf | 0.7 |
| Igc50 | 3.419 |
| Lc50 | 3.127 |
| Lc50dm | 4.363 |
| Nr-ar | 0.05 |
| Nr-ar-lbd | 0.206 |
| Nr-ahr | 0.868 |
| Nr-aromatase | 0.129 |
| Nr-er | 0.772 |
| Nr-er-lbd | 0.676 |
| Nr-ppar-gamma | 0.939 |
| Sr-are | 0.261 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.074 |
| Sr-mmp | 0.563 |
| Sr-p53 | 0.116 |
| Vol | 359.282 |
| Dense | 1.008 |
| Flex | 20 |
| Nstereo | 0.35 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.844 |
| Fsp3 | 4.226 |
| Mce-18 | 0.684 |
| Natural product-likeness | 76.125 |
| Alarm nmr | -1.511 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Accepted |