| General Information | |
|---|---|
| ZINC ID | ZINC000084672124 |
| Molecular Weight (Da) | 342 |
| SMILES | CN(C)c1ccc(CCNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1 |
| Molecular Formula | C19Cl1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.142 |
| HBA | 1 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 24 |
| LogP | 3.976 |
| Activity (Ki) in nM | 1513.56 |
| Polar Surface Area (PSA) | 48.13 |
| 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 | 0.86515694 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.21 |
| Ilogp | 2.72 |
| Xlogp3 | 4.37 |
| Wlogp | 3.86 |
| Mlogp | 2.98 |
| Silicos-it log p | 4.21 |
| Consensus log p | 3.63 |
| Esol log s | -4.78 |
| Esol solubility (mg/ml) | 0.00569 |
| Esol solubility (mol/l) | 0.0000166 |
| Esol class | Moderately |
| Ali log s | -5.1 |
| Ali solubility (mg/ml) | 0.00274 |
| Ali solubility (mol/l) | 0.000008 |
| Ali class | Moderately |
| Silicos-it logsw | -7.3 |
| Silicos-it solubility (mg/ml) | 0.000017 |
| Silicos-it solubility (mol/l) | 4.98E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.696 |
| Logd | 3.996 |
| Logp | 4.629 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 95.65% |
| Vdss | 1.573 |
| Fu | 2.04% |
| Cyp1a2-inh | 0.973 |
| Cyp1a2-sub | 0.626 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.146 |
| Cl | 6.65 |
| T12 | 0.282 |
| H-ht | 0.334 |
| Dili | 0.354 |
| Roa | 0.411 |
| Fdamdd | 0.931 |
| Skinsen | 0.625 |
| Ec | 0.003 |
| Ei | 0.073 |
| Respiratory | 0.965 |
| Bcf | 0.849 |
| Igc50 | 4.267 |
| Lc50 | 4.911 |
| Lc50dm | 6.017 |
| Nr-ar | 0.135 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.927 |
| Nr-aromatase | 0.873 |
| Nr-er | 0.792 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.835 |
| Sr-atad5 | 0.904 |
| Sr-hse | 0.071 |
| Sr-mmp | 0.703 |
| Sr-p53 | 0.825 |
| Vol | 347.411 |
| Dense | 0.982 |
| Flex | 0.353 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.74 |
| Synth | 2.047 |
| Fsp3 | 0.211 |
| Mce-18 | 17 |
| Natural product-likeness | -1.36 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |