| General Information | |
|---|---|
| ZINC ID | ZINC000084587863 |
| Molecular Weight (Da) | 430 |
| SMILES | COc1cccc2c(-c3nsc(CN(C)CC(N)=O)n3)cn(CC3CCOCC3)c12 |
| Molecular Formula | C21N5O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.709 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 30 |
| LogP | 1.452 |
| Activity (Ki) in nM | 1258.93 |
| Polar Surface Area (PSA) | 123.74 |
| 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 | 0.68727529 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.38 |
| Xlogp3 | 1.81 |
| Wlogp | 2.36 |
| Mlogp | 0.15 |
| Silicos-it log p | 3.09 |
| Consensus log p | 2.16 |
| Esol log s | -3.46 |
| Esol solubility (mg/ml) | 0.149 |
| Esol solubility (mol/l) | 0.000346 |
| Esol class | Soluble |
| Ali log s | -4.03 |
| Ali solubility (mg/ml) | 0.0403 |
| Ali solubility (mol/l) | 0.0000938 |
| Ali class | Moderately |
| Silicos-it logsw | -4.95 |
| Silicos-it solubility (mg/ml) | 0.00484 |
| Silicos-it solubility (mol/l) | 0.0000113 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.64 |
| 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 | 3.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.788 |
| Logd | 2.078 |
| Logp | 1.543 |
| F (20%) | 0.009 |
| F (30%) | 0.016 |
| Mdck | - |
| Ppb | 88.25% |
| Vdss | 2.177 |
| Fu | 10.86% |
| Cyp1a2-inh | 0.711 |
| Cyp1a2-sub | 0.571 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.276 |
| Cl | 10.67 |
| T12 | 0.186 |
| H-ht | 0.949 |
| Dili | 0.694 |
| Roa | 0.246 |
| Fdamdd | 0.786 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.95 |
| Bcf | 1.024 |
| Igc50 | 2.122 |
| Lc50 | 2.713 |
| Lc50dm | 3.94 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.69 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.116 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.189 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.145 |
| Sr-mmp | 0.316 |
| Sr-p53 | 0.035 |
| Vol | 418.955 |
| Dense | 1.024 |
| Flex | 0.364 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.591 |
| Synth | 3.014 |
| Fsp3 | 0.476 |
| Mce-18 | 51.097 |
| Natural product-likeness | -1.314 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |