| General Information | |
|---|---|
| ZINC ID | ZINC000040420208 |
| Molecular Weight (Da) | 365 |
| SMILES | Cc1cccc(Nc2cc(C3CC3)c(C(=O)NCC3CCOCC3)cn2)c1 |
| Molecular Formula | C22N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.9 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 27 |
| LogP | 3.708 |
| Activity (Ki) in nM | 1584.893 |
| Polar Surface Area (PSA) | 63.25 |
| 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 | 0.90236032 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.55 |
| Xlogp3 | 3.88 |
| Wlogp | 4.1 |
| Mlogp | 2.88 |
| Silicos-it log p | 4.17 |
| Consensus log p | 3.72 |
| Esol log s | -4.42 |
| Esol solubility (mg/ml) | 1.40E-02 |
| Esol solubility (mol/l) | 3.83E-05 |
| Esol class | Moderately |
| Ali log s | -4.91 |
| Ali solubility (mg/ml) | 4.54E-03 |
| Ali solubility (mol/l) | 1.24E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -6.83 |
| Silicos-it solubility (mg/ml) | 5.37E-05 |
| Silicos-it solubility (mol/l) | 1.47E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.77 |
| 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 | 3.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.13 |
| Logd | 3.681 |
| Logp | 3.979 |
| F (20%) | 0.01 |
| F (30%) | 0.314 |
| Mdck | 1.92E-05 |
| Ppb | 0.9523 |
| Vdss | 0.719 |
| Fu | 0.0359 |
| Cyp1a2-inh | 0.397 |
| Cyp1a2-sub | 0.543 |
| Cyp2c19-inh | 0.937 |
| Cyp2c19-sub | 0.116 |
| Cl | 4.789 |
| T12 | 0.172 |
| H-ht | 0.823 |
| Dili | 0.302 |
| Roa | 0.943 |
| Fdamdd | 0.927 |
| Skinsen | 0.737 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.184 |
| Bcf | 1.3 |
| Igc50 | 4.347 |
| Lc50 | 4.604 |
| Lc50dm | 6.149 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.928 |
| Nr-aromatase | 0.949 |
| Nr-er | 0.191 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.224 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.79 |
| Sr-mmp | 0.67 |
| Sr-p53 | 0.037 |
| Vol | 386.958 |
| Dense | 0.944 |
| Flex | 23 |
| Nstereo | 0.261 |
| 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 | 0.85 |
| Fsp3 | 2.935 |
| Mce-18 | 0.455 |
| Natural product-likeness | 50 |
| Alarm nmr | -0.946 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |