| General Information | |
|---|---|
| ZINC ID | ZINC000043120415 |
| Molecular Weight (Da) | 317 |
| SMILES | CC(C)(C)C(=O)N1CCc2c(nc(C(C)(C)C)n2CC2CC2)C1 |
| Molecular Formula | C19N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.252 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 3.68 |
| Activity (Ki) in nM | 323.594 |
| Polar Surface Area (PSA) | 38.13 |
| 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 | 0.85070097 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.79 |
| Ilogp | 3.44 |
| Xlogp3 | 3.2 |
| Wlogp | 2.93 |
| Mlogp | 2.53 |
| Silicos-it log p | 3.56 |
| Consensus log p | 3.13 |
| Esol log s | -3.66 |
| Esol solubility (mg/ml) | 7.02E-02 |
| Esol solubility (mol/l) | 2.21E-04 |
| Esol class | Soluble |
| Ali log s | -3.67 |
| Ali solubility (mg/ml) | 6.75E-02 |
| Ali solubility (mol/l) | 2.13E-04 |
| Ali class | Soluble |
| Silicos-it logsw | -3.93 |
| Silicos-it solubility (mg/ml) | 3.73E-02 |
| Silicos-it solubility (mol/l) | 1.17E-04 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.96 |
| 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 | 0 |
| Synthetic accessibility | 3.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.732 |
| Logd | 3.444 |
| Logp | 3.262 |
| F (20%) | 0.964 |
| F (30%) | 0.964 |
| Mdck | 1.56E-05 |
| Ppb | 0.8443 |
| Vdss | 1.491 |
| Fu | 0.1927 |
| Cyp1a2-inh | 0.139 |
| Cyp1a2-sub | 0.743 |
| Cyp2c19-inh | 0.829 |
| Cyp2c19-sub | 0.875 |
| Cl | 4.442 |
| T12 | 0.397 |
| H-ht | 0.323 |
| Dili | 0.243 |
| Roa | 0.327 |
| Fdamdd | 0.927 |
| Skinsen | 0.082 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.9 |
| Bcf | 1.671 |
| Igc50 | 2.565 |
| Lc50 | 3.806 |
| Lc50dm | 3.485 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.019 |
| Nr-er | 0.145 |
| Nr-er-lbd | 0.151 |
| Nr-ppar-gamma | 0.025 |
| Sr-are | 0.347 |
| Sr-atad5 | 0.001 |
| Sr-hse | 0.157 |
| Sr-mmp | 0.066 |
| Sr-p53 | 0.006 |
| Vol | 345.382 |
| Dense | 0.919 |
| Flex | 14 |
| Nstereo | 0.357 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.837 |
| Fsp3 | 2.855 |
| Mce-18 | 0.789 |
| Natural product-likeness | 51.765 |
| Alarm nmr | -1.321 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |