| General Information | |
|---|---|
| ZINC ID | ZINC000071318911 |
| Molecular Weight (Da) | 271 |
| SMILES | CC(C)(C)CNC(=O)c1nc(C2CC2)n2ccccc12 |
| Molecular Formula | C16N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 76.053 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 20 |
| LogP | 2.91 |
| Activity (Ki) in nM | 20.893 |
| 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 | 0.61623376 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.36 |
| Xlogp3 | 3.76 |
| Wlogp | 2.92 |
| Mlogp | 2.14 |
| Silicos-it log p | 2.56 |
| Consensus log p | 2.95 |
| Esol log s | -3.89 |
| Esol solubility (mg/ml) | 3.46E-02 |
| Esol solubility (mol/l) | 1.28E-04 |
| Esol class | Soluble |
| Ali log s | -4.43 |
| Ali solubility (mg/ml) | 1.01E-02 |
| Ali solubility (mol/l) | 3.74E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -4.3 |
| Silicos-it solubility (mg/ml) | 1.36E-02 |
| Silicos-it solubility (mol/l) | 5.00E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.29 |
| 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 | 2.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.694 |
| Logd | 3.542 |
| Logp | 3.721 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | 3.13E-05 |
| Ppb | 0.8805 |
| Vdss | 1.309 |
| Fu | 0.0878 |
| Cyp1a2-inh | 0.487 |
| Cyp1a2-sub | 0.473 |
| Cyp2c19-inh | 0.852 |
| Cyp2c19-sub | 0.736 |
| Cl | 5.825 |
| T12 | 0.215 |
| H-ht | 0.326 |
| Dili | 0.129 |
| Roa | 0.084 |
| Fdamdd | 0.947 |
| Skinsen | 0.097 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.554 |
| Bcf | 0.923 |
| Igc50 | 2.804 |
| Lc50 | 3.448 |
| Lc50dm | 4.277 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.2 |
| Nr-aromatase | 0.084 |
| Nr-er | 0.101 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.015 |
| Sr-are | 0.067 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.132 |
| Sr-p53 | 0.043 |
| Vol | 288.221 |
| Dense | 0.941 |
| Flex | 14 |
| Nstereo | 0.357 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.932 |
| Fsp3 | 2.457 |
| Mce-18 | 0.5 |
| Natural product-likeness | 40.5 |
| Alarm nmr | -1.808 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |