| General Information | |
|---|---|
| ZINC ID | ZINC000071296857 |
| Molecular Weight (Da) | 420 |
| SMILES | CC(=O)N1CCC(C(=O)N2CCCN(C(=O)Nc3cc(C(C)(C)C)on3)CC2)CC1 |
| Molecular Formula | C21N5O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.737 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 1.957 |
| Activity (Ki) in nM | 1348.963 |
| Polar Surface Area (PSA) | 98.99 |
| 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 | 0.63103848 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.1 |
| Xlogp3 | 1.18 |
| Wlogp | 0.96 |
| Mlogp | 1.51 |
| Silicos-it log p | 1.01 |
| Consensus log p | 1.55 |
| Esol log s | -2.85 |
| Esol solubility (mg/ml) | 5.98E-01 |
| Esol solubility (mol/l) | 1.43E-03 |
| Esol class | Soluble |
| Ali log s | -2.85 |
| Ali solubility (mg/ml) | 5.87E-01 |
| Ali solubility (mol/l) | 1.40E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -3.19 |
| Silicos-it solubility (mg/ml) | 2.68E-01 |
| Silicos-it solubility (mol/l) | 6.40E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -8.02 |
| 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 | 4.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -1.945 |
| Logd | 1.384 |
| Logp | 1.721 |
| F (20%) | 0.086 |
| F (30%) | 0.284 |
| Mdck | 6.61E-06 |
| Ppb | 0.8227 |
| Vdss | 0.848 |
| Fu | 0.3003 |
| Cyp1a2-inh | 0.015 |
| Cyp1a2-sub | 0.114 |
| Cyp2c19-inh | 0.22 |
| Cyp2c19-sub | 0.745 |
| Cl | 3.735 |
| T12 | 0.843 |
| H-ht | 0.98 |
| Dili | 0.835 |
| Roa | 0.984 |
| Fdamdd | 0.299 |
| Skinsen | 0.345 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.035 |
| Bcf | 0.296 |
| Igc50 | 2.118 |
| Lc50 | 2.299 |
| Lc50dm | 3.948 |
| Nr-ar | 0.772 |
| Nr-ar-lbd | 0.073 |
| Nr-ahr | 0.052 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.365 |
| Nr-er-lbd | 0.051 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.726 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.042 |
| Sr-mmp | 0.056 |
| Sr-p53 | 0.023 |
| Vol | 423.065 |
| Dense | 0.991 |
| Flex | 22 |
| Nstereo | 0.273 |
| 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 | 0.749 |
| Fsp3 | 3.155 |
| Mce-18 | 0.714 |
| Natural product-likeness | 53.667 |
| Alarm nmr | -0.99 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |