| General Information | |
|---|---|
| ZINC ID | ZINC000147454961 |
| Molecular Weight (Da) | 351 |
| SMILES | CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@H](O)CN2CC2CCOCC2)on1 |
| Molecular Formula | C18N3O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.23 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 1.524 |
| Activity (Ki) in nM | 707.946 |
| Polar Surface Area (PSA) | 87.83 |
| 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 | 0.57897776 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.78 |
| Ilogp | 2.51 |
| Xlogp3 | 1.8 |
| Wlogp | 1.2 |
| Mlogp | 0.53 |
| Silicos-it log p | 1.63 |
| Consensus log p | 1.53 |
| Esol log s | -2.9 |
| Esol solubility (mg/ml) | 4.37E-01 |
| Esol solubility (mol/l) | 1.24E-03 |
| Esol class | Soluble |
| Ali log s | -3.26 |
| Ali solubility (mg/ml) | 1.92E-01 |
| Ali solubility (mol/l) | 5.45E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.12 |
| Silicos-it solubility (mg/ml) | 2.66E-01 |
| Silicos-it solubility (mol/l) | 7.57E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.17 |
| 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 | 4.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.605 |
| Logd | 2.059 |
| Logp | 1.801 |
| F (20%) | 0.018 |
| F (30%) | 0.027 |
| Mdck | 8.12E-06 |
| Ppb | 0.6437 |
| Vdss | 0.869 |
| Fu | 0.4209 |
| Cyp1a2-inh | 0.038 |
| Cyp1a2-sub | 0.128 |
| Cyp2c19-inh | 0.312 |
| Cyp2c19-sub | 0.489 |
| Cl | 8.235 |
| T12 | 0.802 |
| H-ht | 0.965 |
| Dili | 0.414 |
| Roa | 0.736 |
| Fdamdd | 0.958 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.948 |
| Bcf | 0.997 |
| Igc50 | 2.353 |
| Lc50 | 3.273 |
| Lc50dm | 4.568 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.021 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.145 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.049 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.051 |
| Sr-p53 | 0.016 |
| Vol | 354.457 |
| Dense | 0.991 |
| Flex | 18 |
| Nstereo | 0.278 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.854 |
| Fsp3 | 4.234 |
| Mce-18 | 0.778 |
| Natural product-likeness | 67.688 |
| Alarm nmr | -0.511 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |