| General Information | |
|---|---|
| ZINC ID | ZINC000101409093 |
| Molecular Weight (Da) | 393 |
| SMILES | CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)[C@@H]3CC[C@@H](O)CC3)CC2)no1 |
| Molecular Formula | C20N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.611 |
| HBA | 5 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 2.96 |
| Activity (Ki) in nM | 8.318 |
| Polar Surface Area (PSA) | 98.91 |
| 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 | 0.58223187 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.75 |
| Ilogp | 2 |
| Xlogp3 | 1.78 |
| Wlogp | 1.64 |
| Mlogp | 1.34 |
| Silicos-it log p | 1.18 |
| Consensus log p | 1.59 |
| Esol log s | -3.13 |
| Esol solubility (mg/ml) | 2.90E-01 |
| Esol solubility (mol/l) | 7.40E-04 |
| Esol class | Soluble |
| Ali log s | -3.48 |
| Ali solubility (mg/ml) | 1.31E-01 |
| Ali solubility (mol/l) | 3.35E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.02 |
| Silicos-it solubility (mg/ml) | 3.77E-01 |
| Silicos-it solubility (mol/l) | 9.59E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.43 |
| 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 | 4.58 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.885 |
| Logd | 1.836 |
| Logp | 1.973 |
| F (20%) | 0.007 |
| F (30%) | 0.043 |
| Mdck | 5.93E-06 |
| Ppb | 0.805 |
| Vdss | 0.87 |
| Fu | 0.2385 |
| Cyp1a2-inh | 0.032 |
| Cyp1a2-sub | 0.331 |
| Cyp2c19-inh | 0.415 |
| Cyp2c19-sub | 0.756 |
| Cl | 4.112 |
| T12 | 0.698 |
| H-ht | 0.96 |
| Dili | 0.79 |
| Roa | 0.969 |
| Fdamdd | 0.251 |
| Skinsen | 0.365 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.367 |
| Bcf | 0.339 |
| Igc50 | 2.159 |
| Lc50 | 2.289 |
| Lc50dm | 3.601 |
| Nr-ar | 0.777 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.054 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.226 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.02 |
| Sr-are | 0.493 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.077 |
| Sr-mmp | 0.118 |
| Sr-p53 | 0.018 |
| Vol | 397.409 |
| Dense | 0.987 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.763 |
| Fsp3 | 3.259 |
| Mce-18 | 0.75 |
| Natural product-likeness | 52.571 |
| Alarm nmr | -0.614 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |