| General Information | |
|---|---|
| ZINC ID | ZINC000071316747 |
| Molecular Weight (Da) | 378 |
| SMILES | CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)[C@@H]3CCCCO3)CC2)no1 |
| Molecular Formula | C19N4O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.08 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 2.86 |
| Activity (Ki) in nM | 758.578 |
| Polar Surface Area (PSA) | 87.91 |
| 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 | 0.66125869 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.74 |
| Ilogp | 3.37 |
| Xlogp3 | 1.99 |
| Wlogp | 1.65 |
| Mlogp | 1.11 |
| Silicos-it log p | 1.44 |
| Consensus log p | 1.91 |
| Esol log s | -3.18 |
| Esol solubility (mg/ml) | 2.49E-01 |
| Esol solubility (mol/l) | 6.59E-04 |
| Esol class | Soluble |
| Ali log s | -3.46 |
| Ali solubility (mg/ml) | 1.31E-01 |
| Ali solubility (mol/l) | 3.45E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.3 |
| Silicos-it solubility (mg/ml) | 1.91E-01 |
| Silicos-it solubility (mol/l) | 5.05E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.2 |
| 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 | 4.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.614 |
| Logd | 2.114 |
| Logp | 2.454 |
| F (20%) | 0.147 |
| F (30%) | 0.052 |
| Mdck | 8.81E-06 |
| Ppb | 0.8137 |
| Vdss | 0.965 |
| Fu | 0.2147 |
| Cyp1a2-inh | 0.045 |
| Cyp1a2-sub | 0.607 |
| Cyp2c19-inh | 0.41 |
| Cyp2c19-sub | 0.833 |
| Cl | 4.088 |
| T12 | 0.751 |
| H-ht | 0.969 |
| Dili | 0.92 |
| Roa | 0.965 |
| Fdamdd | 0.25 |
| Skinsen | 0.486 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.348 |
| Bcf | 0.951 |
| Igc50 | 2.571 |
| Lc50 | 3.482 |
| Lc50dm | 3.792 |
| Nr-ar | 0.515 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.536 |
| Nr-aromatase | 0.075 |
| Nr-er | 0.247 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.065 |
| Sr-are | 0.647 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.048 |
| Sr-mmp | 0.224 |
| Sr-p53 | 0.148 |
| Vol | 380.113 |
| Dense | 0.995 |
| Flex | 21 |
| Nstereo | 0.238 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.809 |
| Fsp3 | 3.703 |
| Mce-18 | 0.737 |
| Natural product-likeness | 68.515 |
| Alarm nmr | -0.644 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |