| General Information | |
|---|---|
| ZINC ID | ZINC000071317831 |
| Molecular Weight (Da) | 448 |
| SMILES | CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1 |
| Molecular Formula | C23Cl2N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.424 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 5.822 |
| Activity (Ki) in nM | 213.796 |
| Polar Surface Area (PSA) | 52.65 |
| 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 | 0.8168497 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.95 |
| Xlogp3 | 5.32 |
| Wlogp | 4.72 |
| Mlogp | 4.52 |
| Silicos-it log p | 4.45 |
| Consensus log p | 4.59 |
| Esol log s | -5.87 |
| Esol solubility (mg/ml) | 6.03E-04 |
| Esol solubility (mol/l) | 1.34E-06 |
| Esol class | Moderately |
| Ali log s | -6.18 |
| Ali solubility (mg/ml) | 2.98E-04 |
| Ali solubility (mol/l) | 6.65E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.24 |
| Silicos-it solubility (mg/ml) | 2.56E-05 |
| Silicos-it solubility (mol/l) | 5.71E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.26 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.589 |
| Logd | 4.213 |
| Logp | 5.339 |
| F (20%) | 0.004 |
| F (30%) | 0.003 |
| Mdck | 6.39E-06 |
| Ppb | 0.9894 |
| Vdss | 1.435 |
| Fu | 0.017 |
| Cyp1a2-inh | 0.258 |
| Cyp1a2-sub | 0.941 |
| Cyp2c19-inh | 0.881 |
| Cyp2c19-sub | 0.406 |
| Cl | 3.546 |
| T12 | 0.15 |
| H-ht | 0.34 |
| Dili | 0.829 |
| Roa | 0.698 |
| Fdamdd | 0.142 |
| Skinsen | 0.179 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.017 |
| Bcf | 1.18 |
| Igc50 | 4.125 |
| Lc50 | 4.956 |
| Lc50dm | 4.231 |
| Nr-ar | 0.354 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.665 |
| Nr-aromatase | 0.034 |
| Nr-er | 0.278 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.732 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.744 |
| Sr-p53 | 0.291 |
| Vol | 440.596 |
| Dense | 1.015 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.644 |
| Fsp3 | 2.112 |
| Mce-18 | 0.391 |
| Natural product-likeness | 48.562 |
| Alarm nmr | -1.743 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |