| General Information | |
|---|---|
| ZINC ID | ZINC000045364226 |
| Molecular Weight (Da) | 269 |
| SMILES | Cc1cccc(-c2ccc(N3CCOCC3)nn2)c1C |
| Molecular Formula | C16N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.428 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 3.523 |
| Activity (Ki) in nM | 1995.262 |
| Polar Surface Area (PSA) | 38.25 |
| 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 | 0.98980426 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.38 |
| Ilogp | 2.83 |
| Xlogp3 | 2.32 |
| Wlogp | 2.22 |
| Mlogp | 2.28 |
| Silicos-it log p | 3.35 |
| Consensus log p | 2.6 |
| Esol log s | -3.28 |
| Esol solubility (mg/ml) | 1.40E-01 |
| Esol solubility (mol/l) | 5.21E-04 |
| Esol class | Soluble |
| Ali log s | -2.76 |
| Ali solubility (mg/ml) | 4.66E-01 |
| Ali solubility (mol/l) | 1.73E-03 |
| Ali class | Soluble |
| Silicos-it logsw | -5.13 |
| Silicos-it solubility (mg/ml) | 1.99E-03 |
| Silicos-it solubility (mol/l) | 7.40E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| 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 | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.244 |
| Logd | 3.011 |
| Logp | 3.379 |
| F (20%) | 0.003 |
| F (30%) | 0.011 |
| Mdck | 3.14E-05 |
| Ppb | 0.8501 |
| Vdss | 1.608 |
| Fu | 0.1556 |
| Cyp1a2-inh | 0.826 |
| Cyp1a2-sub | 0.447 |
| Cyp2c19-inh | 0.7 |
| Cyp2c19-sub | 0.352 |
| Cl | 7.032 |
| T12 | 0.164 |
| H-ht | 0.171 |
| Dili | 0.462 |
| Roa | 0.698 |
| Fdamdd | 0.04 |
| Skinsen | 0.483 |
| Ec | 0.009 |
| Ei | 0.561 |
| Respiratory | 0.749 |
| Bcf | 1.624 |
| Igc50 | 3.513 |
| Lc50 | 3.893 |
| Lc50dm | 5.518 |
| Nr-ar | 0.177 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.098 |
| Nr-aromatase | 0.457 |
| Nr-er | 0.586 |
| Nr-er-lbd | 0.404 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.704 |
| Sr-atad5 | 0.037 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.123 |
| Sr-p53 | 0.032 |
| Vol | 285.585 |
| Dense | 0.942 |
| Flex | 18 |
| Nstereo | 0.111 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0 |
| Synth | 0.84 |
| Fsp3 | 2.089 |
| Mce-18 | 0.375 |
| Natural product-likeness | 35.455 |
| Alarm nmr | -1.928 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |