| General Information | |
|---|---|
| ZINC ID | ZINC000084587866 |
| Molecular Weight (Da) | 485 |
| SMILES | COc1cccc2c(-c3nsc(CN4CCN(CC(N)=O)CC4)n3)cn(CC3CCOCC3)c12 |
| Molecular Formula | C24N6O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.759 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 34 |
| LogP | 1.409 |
| Activity (Ki) in nM | 15.849 |
| Polar Surface Area (PSA) | 126.98 |
| 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 | 0.769 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.54 |
| Ilogp | 3.71 |
| Xlogp3 | 1.63 |
| Wlogp | 1.28 |
| Mlogp | 0.02 |
| Silicos-it log p | 2.92 |
| Consensus log p | 1.91 |
| Esol log s | -3.65 |
| Esol solubility (mg/ml) | 0.109 |
| Esol solubility (mol/l) | 0.000225 |
| Esol class | Soluble |
| Ali log s | -3.91 |
| Ali solubility (mg/ml) | 0.0597 |
| Ali solubility (mol/l) | 0.000123 |
| Ali class | Soluble |
| Silicos-it logsw | -4.95 |
| Silicos-it solubility (mg/ml) | 0.00544 |
| Silicos-it solubility (mol/l) | 0.0000112 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.1 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 4.15 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.854 |
| Logd | 2.116 |
| Logp | 1.654 |
| F (20%) | 0.513 |
| F (30%) | 0.077 |
| Mdck | 1.12E-05 |
| Ppb | 0.8816 |
| Vdss | 1.638 |
| Fu | 0.0994 |
| Cyp1a2-inh | 0.185 |
| Cyp1a2-sub | 0.13 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.278 |
| Cl | 10.021 |
| T12 | 0.063 |
| H-ht | 0.965 |
| Dili | 0.299 |
| Roa | 0.572 |
| Fdamdd | 0.758 |
| Skinsen | 0.099 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.925 |
| Bcf | 0.547 |
| Igc50 | 2.017 |
| Lc50 | 2.434 |
| Lc50dm | 3.863 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.206 |
| Nr-aromatase | 0.002 |
| Nr-er | 0.106 |
| Nr-er-lbd | 0.201 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.486 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.071 |
| Sr-mmp | 0.07 |
| Sr-p53 | 0.064 |
| Vol | 473.283 |
| Dense | 1.023 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.523 |
| Synth | 2.962 |
| Fsp3 | 0.542 |
| Mce-18 | 64.649 |
| Natural product-likeness | -1.322 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |