| General Information | |
|---|---|
| ZINC ID | ZINC000043065978 |
| Molecular Weight (Da) | 263 |
| SMILES | COc1ccccc1C(=O)c1ccc2ccccc2n1 |
| Molecular Formula | C17N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 76.646 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 20 |
| LogP | 3.833 |
| Activity (Ki) in nM | 2511.886 |
| Polar Surface Area (PSA) | 39.19 |
| 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 | 0.91690063 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.06 |
| Ilogp | 2.7 |
| Xlogp3 | 3.84 |
| Wlogp | 3.47 |
| Mlogp | 2.16 |
| Silicos-it log p | 3.92 |
| Consensus log p | 3.22 |
| Esol log s | -4.29 |
| Esol solubility (mg/ml) | 1.36E-02 |
| Esol solubility (mol/l) | 5.18E-05 |
| Esol class | Moderately |
| Ali log s | -4.36 |
| Ali solubility (mg/ml) | 1.15E-02 |
| Ali solubility (mol/l) | 4.38E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.3 |
| Silicos-it solubility (mg/ml) | 1.33E-04 |
| Silicos-it solubility (mol/l) | 5.06E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.18 |
| 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 | 1.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.781 |
| Logd | 3.387 |
| Logp | 3.528 |
| F (20%) | 0.053 |
| F (30%) | 0.963 |
| Mdck | 1.62E-05 |
| Ppb | 0.9874 |
| Vdss | 0.677 |
| Fu | 0.0129 |
| Cyp1a2-inh | 0.976 |
| Cyp1a2-sub | 0.889 |
| Cyp2c19-inh | 0.817 |
| Cyp2c19-sub | 0.119 |
| Cl | 5.408 |
| T12 | 0.201 |
| H-ht | 0.104 |
| Dili | 0.862 |
| Roa | 0.114 |
| Fdamdd | 0.476 |
| Skinsen | 0.075 |
| Ec | 0.003 |
| Ei | 0.957 |
| Respiratory | 0.312 |
| Bcf | 1.9 |
| Igc50 | 4.56 |
| Lc50 | 5.59 |
| Lc50dm | 6.123 |
| Nr-ar | 0.634 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.831 |
| Nr-aromatase | 0.321 |
| Nr-er | 0.907 |
| Nr-er-lbd | 0.611 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.59 |
| Sr-atad5 | 0.812 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.447 |
| Sr-p53 | 0.365 |
| Vol | 281.768 |
| Dense | 0.934 |
| Flex | 18 |
| Nstereo | 0.167 |
| 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 | 0.679 |
| Fsp3 | 1.743 |
| Mce-18 | 0.059 |
| Natural product-likeness | 15 |
| Alarm nmr | -0.687 |
| Bms | 1 |
| Chelating | 1 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |