| General Information | |
|---|---|
| ZINC ID | ZINC000218905198 |
| Molecular Weight (Da) | 323 |
| SMILES | CC(C)n1nc(C(=O)NC(C)(C)c2ccccc2)c2c1[C@@H]1C[C@@H]1C2 |
| Molecular Formula | C20N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.338 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 3.489 |
| Activity (Ki) in nM | 18.621 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0.825 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.5 |
| Ilogp | 2.91 |
| Xlogp3 | 3.14 |
| Wlogp | 3.68 |
| Mlogp | 3.18 |
| Silicos-it log p | 3.41 |
| Consensus log p | 3.26 |
| Esol log s | -3.83 |
| Esol solubility (mg/ml) | 0.0475 |
| Esol solubility (mol/l) | 0.000147 |
| Esol class | Soluble |
| Ali log s | -3.79 |
| Ali solubility (mg/ml) | 0.0519 |
| Ali solubility (mol/l) | 0.00016 |
| Ali class | Soluble |
| Silicos-it logsw | -5.19 |
| Silicos-it solubility (mg/ml) | 0.00208 |
| Silicos-it solubility (mol/l) | 0.00000644 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.276 |
| Logd | 3.983 |
| Logp | 4.205 |
| F (20%) | 0.002 |
| F (30%) | 0.149 |
| Mdck | 2.12E-05 |
| Ppb | 0.9654 |
| Vdss | 1.272 |
| Fu | 0.031 |
| Cyp1a2-inh | 0.424 |
| Cyp1a2-sub | 0.245 |
| Cyp2c19-inh | 0.853 |
| Cyp2c19-sub | 0.92 |
| Cl | 5.022 |
| T12 | 0.145 |
| H-ht | 0.476 |
| Dili | 0.643 |
| Roa | 0.081 |
| Fdamdd | 0.793 |
| Skinsen | 0.099 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.945 |
| Bcf | 0.93 |
| Igc50 | 2.912 |
| Lc50 | 4.339 |
| Lc50dm | 4.069 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.362 |
| Nr-aromatase | 0.192 |
| Nr-er | 0.296 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.494 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.427 |
| Sr-p53 | 0.111 |
| Vol | 346.212 |
| Dense | 0.934 |
| Flex | 0.278 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.93 |
| Synth | 3.464 |
| Fsp3 | 0.5 |
| Mce-18 | 78.4 |
| Natural product-likeness | -0.86 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |