| General Information | |
|---|---|
| ZINC ID | ZINC000040424669 |
| Molecular Weight (Da) | 418 |
| SMILES | CC(C)(C)[C@H](NC(=O)n1c(=O)n(CCC2(O)CCOCC2)c2ccccc21)C(N)=O |
| Molecular Formula | C21N4O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.682 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 2.162 |
| Activity (Ki) in nM | 144.544 |
| Polar Surface Area (PSA) | 128.58 |
| 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 | 0.49449303 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.57 |
| Ilogp | 3 |
| Xlogp3 | 1.69 |
| Wlogp | 1.19 |
| Mlogp | 1.44 |
| Silicos-it log p | 1.06 |
| Consensus log p | 1.68 |
| Esol log s | -3.19 |
| Esol solubility (mg/ml) | 2.68E-01 |
| Esol solubility (mol/l) | 6.41E-04 |
| Esol class | Soluble |
| Ali log s | -4.01 |
| Ali solubility (mg/ml) | 4.14E-02 |
| Ali solubility (mol/l) | 9.88E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -3.27 |
| Silicos-it solubility (mg/ml) | 2.23E-01 |
| Silicos-it solubility (mol/l) | 5.32E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.65 |
| 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 | 4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.817 |
| Logd | 1.751 |
| Logp | 1.539 |
| F (20%) | 0.529 |
| F (30%) | 0.011 |
| Mdck | 3.97E-05 |
| Ppb | 0.4988 |
| Vdss | 0.487 |
| Fu | 0.4719 |
| Cyp1a2-inh | 0.006 |
| Cyp1a2-sub | 0.111 |
| Cyp2c19-inh | 0.035 |
| Cyp2c19-sub | 0.164 |
| Cl | 3.211 |
| T12 | 0.627 |
| H-ht | 0.113 |
| Dili | 0.189 |
| Roa | 0.011 |
| Fdamdd | 0.019 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.12 |
| Bcf | 0.639 |
| Igc50 | 2.065 |
| Lc50 | 2.573 |
| Lc50dm | 3.455 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.411 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.174 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.288 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.452 |
| Sr-p53 | 0.087 |
| Vol | 418.222 |
| Dense | 1 |
| Flex | 19 |
| Nstereo | 0.421 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.672 |
| Fsp3 | 3.38 |
| Mce-18 | 0.571 |
| Natural product-likeness | 75.97 |
| Alarm nmr | -0.13 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |