| General Information | |
|---|---|
| ZINC ID | ZINC000000135796 |
| Molecular Weight (Da) | 233 |
| SMILES | O=C(c1ccccc1)c1ccc2ccccc2n1 |
| Molecular Formula | C16N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 70.183 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 18 |
| LogP | 3.849 |
| Activity (Ki) in nM | 7943.282 |
| Polar Surface Area (PSA) | 29.96 |
| 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 | 1.05831253 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0 |
| Ilogp | 2.11 |
| Xlogp3 | 3.87 |
| Wlogp | 3.47 |
| Mlogp | 2.52 |
| Silicos-it log p | 3.91 |
| Consensus log p | 3.18 |
| Esol log s | -4.25 |
| Esol solubility (mg/ml) | 1.31E-02 |
| Esol solubility (mol/l) | 5.62E-05 |
| Esol class | Moderately |
| Ali log s | -4.2 |
| Ali solubility (mg/ml) | 1.48E-02 |
| Ali solubility (mol/l) | 6.36E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.17 |
| Silicos-it solubility (mg/ml) | 1.57E-04 |
| Silicos-it solubility (mol/l) | 6.71E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.98 |
| 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 | 2 |
| Synthetic accessibility | 1.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.605 |
| Logd | 3.466 |
| Logp | 3.614 |
| F (20%) | 0.72 |
| F (30%) | 0.401 |
| Mdck | 1.48E-05 |
| Ppb | 0.9901 |
| Vdss | 0.699 |
| Fu | 0.0169 |
| Cyp1a2-inh | 0.981 |
| Cyp1a2-sub | 0.172 |
| Cyp2c19-inh | 0.683 |
| Cyp2c19-sub | 0.073 |
| Cl | 2.395 |
| T12 | 0.235 |
| H-ht | 0.083 |
| Dili | 0.928 |
| Roa | 0.148 |
| Fdamdd | 0.441 |
| Skinsen | 0.117 |
| Ec | 0.003 |
| Ei | 0.961 |
| Respiratory | 0.31 |
| Bcf | 1.58 |
| Igc50 | 4.504 |
| Lc50 | 5.09 |
| Lc50dm | 5.422 |
| Nr-ar | 0.554 |
| Nr-ar-lbd | 0.035 |
| Nr-ahr | 0.808 |
| Nr-aromatase | 0.209 |
| Nr-er | 0.94 |
| Nr-er-lbd | 0.459 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.622 |
| Sr-atad5 | 0.897 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.481 |
| Sr-p53 | 0.283 |
| Vol | 255.682 |
| Dense | 0.912 |
| Flex | 18 |
| Nstereo | 0.111 |
| 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 | 0.634 |
| Fsp3 | 1.612 |
| Mce-18 | 0 |
| Natural product-likeness | 14 |
| Alarm nmr | -0.635 |
| Bms | 0 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |