| General Information | |
|---|---|
| ZINC ID | ZINC000040593193 |
| Molecular Weight (Da) | 377 |
| SMILES | O=C1/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)N2CCC1CC2 |
| Molecular Formula | C23Cl1N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.324 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 4.485 |
| Activity (Ki) in nM | 20.417 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 1.205 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.49 |
| Xlogp3 | 4.99 |
| Wlogp | 4.49 |
| Mlogp | 3.68 |
| Silicos-it log p | 4.79 |
| Consensus log p | 4.29 |
| Esol log s | -5.53 |
| Esol solubility (mg/ml) | 0.0011 |
| Esol solubility (mol/l) | 0.00000293 |
| Esol class | Moderately |
| Ali log s | -5.26 |
| Ali solubility (mg/ml) | 0.00207 |
| Ali solubility (mol/l) | 0.0000055 |
| Ali class | Moderately |
| Silicos-it logsw | -6.9 |
| Silicos-it solubility (mg/ml) | 0.0000474 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.06 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.38 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.868 |
| Logd | 4.286 |
| Logp | 5.243 |
| F (20%) | 0.102 |
| F (30%) | 0.03 |
| Mdck | 1.35E-05 |
| Ppb | 0.9836 |
| Vdss | 1.366 |
| Fu | 0.0087 |
| Cyp1a2-inh | 0.559 |
| Cyp1a2-sub | 0.847 |
| Cyp2c19-inh | 0.932 |
| Cyp2c19-sub | 0.204 |
| Cl | 5.451 |
| T12 | 0.036 |
| H-ht | 0.957 |
| Dili | 0.802 |
| Roa | 0.905 |
| Fdamdd | 0.73 |
| Skinsen | 0.226 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.327 |
| Bcf | 1.942 |
| Igc50 | 4.304 |
| Lc50 | 4.868 |
| Lc50dm | 5.382 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.786 |
| Nr-aromatase | 0.915 |
| Nr-er | 0.158 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.809 |
| Sr-atad5 | 0.026 |
| Sr-hse | 0.703 |
| Sr-mmp | 0.2 |
| Sr-p53 | 0.699 |
| Vol | 385.849 |
| Dense | 0.975 |
| Flex | 0.111 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 3 |
| Qed | 0.602 |
| Synth | 3.05 |
| Fsp3 | 0.261 |
| Mce-18 | 58.621 |
| Natural product-likeness | -1.088 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |