| General Information | |
|---|---|
| ZINC ID | ZINC000200017465 |
| Molecular Weight (Da) | 398 |
| SMILES | CC(C)c1cc(NC(=O)[C@@H]2CCCCN2C(=O)N2CCS(=O)(=O)CC2)on1 |
| Molecular Formula | C17N4O5S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.456 |
| HBA | 6 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 2.162 |
| Activity (Ki) in nM | 107.152 |
| Polar Surface Area (PSA) | 121.2 |
| 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 | 1.05100321 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.71 |
| Ilogp | 2.19 |
| Xlogp3 | 0.61 |
| Wlogp | 1.57 |
| Mlogp | 0.51 |
| Silicos-it log p | 0.28 |
| Consensus log p | 1.03 |
| Esol log s | -2.44 |
| Esol solubility (mg/ml) | 1.46E+00 |
| Esol solubility (mol/l) | 3.67E-03 |
| Esol class | Soluble |
| Ali log s | -2.73 |
| Ali solubility (mg/ml) | 7.43E-01 |
| Ali solubility (mol/l) | 1.86E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -2.8 |
| Silicos-it solubility (mg/ml) | 6.33E-01 |
| Silicos-it solubility (mol/l) | 1.59E-03 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.3 |
| 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 | 1 |
| Synthetic accessibility | 4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.43 |
| Logd | 0.094 |
| Logp | 0.651 |
| F (20%) | 0.008 |
| F (30%) | 0.26 |
| Mdck | 7.46E-06 |
| Ppb | 0.6394 |
| Vdss | 0.993 |
| Fu | 0.3823 |
| Cyp1a2-inh | 0.014 |
| Cyp1a2-sub | 0.404 |
| Cyp2c19-inh | 0.051 |
| Cyp2c19-sub | 0.85 |
| Cl | 3.451 |
| T12 | 0.913 |
| H-ht | 0.976 |
| Dili | 0.977 |
| Roa | 0.507 |
| Fdamdd | 0.429 |
| Skinsen | 0.231 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.659 |
| Bcf | 0.254 |
| Igc50 | 2.179 |
| Lc50 | 2.745 |
| Lc50dm | 4.346 |
| Nr-ar | 0.456 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.011 |
| Nr-aromatase | 0.012 |
| Nr-er | 0.203 |
| Nr-er-lbd | 0.138 |
| Nr-ppar-gamma | 0.074 |
| Sr-are | 0.731 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.024 |
| Sr-p53 | 0.122 |
| Vol | 372.82 |
| Dense | 1.068 |
| Flex | 22 |
| Nstereo | 0.227 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.793 |
| Fsp3 | 3.935 |
| Mce-18 | 0.706 |
| Natural product-likeness | 72.414 |
| Alarm nmr | -1.118 |
| Bms | 3 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |