| General Information | |
|---|---|
| ZINC ID | ZINC000095558597 |
| Molecular Weight (Da) | 420 |
| SMILES | COCCNC(=O)c1c(NC(=O)[C@H]2CCCN2C(=O)C2CC2)sc2c1CCCC2 |
| Molecular Formula | C21N3O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.71 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 2.007 |
| Activity (Ki) in nM | 346.737 |
| Polar Surface Area (PSA) | 115.98 |
| 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 | 0.54070776 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.42 |
| Xlogp3 | 2.53 |
| Wlogp | 1.71 |
| Mlogp | 1.31 |
| Silicos-it log p | 3.82 |
| Consensus log p | 2.56 |
| Esol log s | -3.5 |
| Esol solubility (mg/ml) | 1.32E-01 |
| Esol solubility (mol/l) | 3.14E-04 |
| Esol class | Soluble |
| Ali log s | -4.61 |
| Ali solubility (mg/ml) | 1.02E-02 |
| Ali solubility (mol/l) | 2.44E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.38 |
| Silicos-it solubility (mg/ml) | 1.74E-02 |
| Silicos-it solubility (mol/l) | 4.15E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.06 |
| 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 | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.253 |
| Logd | 2.777 |
| Logp | 2.346 |
| F (20%) | 0.312 |
| F (30%) | 0.853 |
| Mdck | 3.19E-05 |
| Ppb | 0.9532 |
| Vdss | 0.816 |
| Fu | 0.0471 |
| Cyp1a2-inh | 0.185 |
| Cyp1a2-sub | 0.571 |
| Cyp2c19-inh | 0.786 |
| Cyp2c19-sub | 0.786 |
| Cl | 3.089 |
| T12 | 0.085 |
| H-ht | 0.774 |
| Dili | 0.532 |
| Roa | 0.955 |
| Fdamdd | 0.534 |
| Skinsen | 0.338 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.093 |
| Bcf | 0.564 |
| Igc50 | 2.472 |
| Lc50 | 2.819 |
| Lc50dm | 4.974 |
| Nr-ar | 0.173 |
| Nr-ar-lbd | 0.051 |
| Nr-ahr | 0.872 |
| Nr-aromatase | 0.667 |
| Nr-er | 0.258 |
| Nr-er-lbd | 0.414 |
| Nr-ppar-gamma | 0.939 |
| Sr-are | 0.548 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.425 |
| Sr-p53 | 0.156 |
| Vol | 411.024 |
| Dense | 1.02 |
| Flex | 21 |
| Nstereo | 0.476 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 5 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.664 |
| Fsp3 | 2.803 |
| Mce-18 | 0.667 |
| Natural product-likeness | 79.829 |
| Alarm nmr | -2.094 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 5 |
| Gsk | Accepted |
| Goldentriangle | Rejected |