| General Information | |
|---|---|
| ZINC ID | ZINC000095563375 |
| Molecular Weight (Da) | 350 |
| SMILES | COCCNC(=O)c1c(NC(=O)C2CCCC2)sc2c1CCCC2 |
| Molecular Formula | C18N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.927 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 24 |
| LogP | 3.057 |
| Activity (Ki) in nM | 70.795 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.64299452 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.67 |
| Ilogp | 2.96 |
| Xlogp3 | 3.56 |
| Wlogp | 2.94 |
| Mlogp | 1.92 |
| Silicos-it log p | 4.41 |
| Consensus log p | 3.16 |
| Esol log s | -3.88 |
| Esol solubility (mg/ml) | 0.046 |
| Esol solubility (mol/l) | 0.000131 |
| Esol class | Soluble |
| Ali log s | -5.25 |
| Ali solubility (mg/ml) | 0.00195 |
| Ali solubility (mol/l) | 0.00000557 |
| Ali class | Moderately |
| Silicos-it logsw | -4.83 |
| Silicos-it solubility (mg/ml) | 0.00517 |
| Silicos-it solubility (mol/l) | 0.0000148 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.91 |
| 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 | 3 |
| Synthetic accessibility | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.475 |
| Logd | 3.428 |
| Logp | 3.412 |
| F (20%) | 0.518 |
| F (30%) | 0.08 |
| Mdck | 3.20E-05 |
| Ppb | 0.9667 |
| Vdss | 0.94 |
| Fu | 0.025 |
| Cyp1a2-inh | 0.808 |
| Cyp1a2-sub | 0.797 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.771 |
| Cl | 3.085 |
| T12 | 0.069 |
| H-ht | 0.153 |
| Dili | 0.296 |
| Roa | 0.867 |
| Fdamdd | 0.274 |
| Skinsen | 0.569 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.321 |
| Bcf | 0.692 |
| Igc50 | 3.335 |
| Lc50 | 3.267 |
| Lc50dm | 4.549 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.043 |
| Nr-ahr | 0.925 |
| Nr-aromatase | 0.876 |
| Nr-er | 0.299 |
| Nr-er-lbd | 0.425 |
| Nr-ppar-gamma | 0.957 |
| Sr-are | 0.52 |
| Sr-atad5 | 0.118 |
| Sr-hse | 0.106 |
| Sr-mmp | 0.685 |
| Sr-p53 | 0.598 |
| Vol | 350.542 |
| Dense | 0.999 |
| Flex | 0.471 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.775 |
| Synth | 2.201 |
| Fsp3 | 0.667 |
| Mce-18 | 41.6 |
| Natural product-likeness | -2.123 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |