| General Information | |
|---|---|
| ZINC ID | ZINC000071318558 |
| Molecular Weight (Da) | 414 |
| SMILES | CC(C)(C)c1ccc(NC(=O)N2CCCN(C(=O)c3ccc(Cl)cc3)CC2)cc1 |
| Molecular Formula | C23Cl1N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.619 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 5.157 |
| Activity (Ki) in nM | 9.772 |
| 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 | 0.80559456 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.68 |
| Xlogp3 | 4.7 |
| Wlogp | 4.07 |
| Mlogp | 4.05 |
| Silicos-it log p | 3.8 |
| Consensus log p | 4.06 |
| Esol log s | -5.28 |
| Esol solubility (mg/ml) | 2.18E-03 |
| Esol solubility (mol/l) | 5.28E-06 |
| Esol class | Moderately |
| Ali log s | -5.53 |
| Ali solubility (mg/ml) | 1.21E-03 |
| Ali solubility (mol/l) | 2.92E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.66 |
| Silicos-it solubility (mg/ml) | 9.06E-05 |
| Silicos-it solubility (mol/l) | 2.19E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.49 |
| 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 | 2.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.053 |
| Logd | 4.035 |
| Logp | 4.661 |
| F (20%) | 0.004 |
| F (30%) | 0.006 |
| Mdck | 8.76E-06 |
| Ppb | 0.9652 |
| Vdss | 1.291 |
| Fu | 0.0233 |
| Cyp1a2-inh | 0.217 |
| Cyp1a2-sub | 0.944 |
| Cyp2c19-inh | 0.785 |
| Cyp2c19-sub | 0.406 |
| Cl | 3.088 |
| T12 | 0.161 |
| H-ht | 0.27 |
| Dili | 0.735 |
| Roa | 0.836 |
| Fdamdd | 0.107 |
| Skinsen | 0.17 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.031 |
| Bcf | 0.896 |
| Igc50 | 3.681 |
| Lc50 | 4.782 |
| Lc50dm | 4.504 |
| Nr-ar | 0.296 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.645 |
| Nr-aromatase | 0.027 |
| Nr-er | 0.271 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.662 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.021 |
| Sr-mmp | 0.634 |
| Sr-p53 | 0.262 |
| Vol | 425.385 |
| Dense | 0.971 |
| Flex | 21 |
| Nstereo | 0.286 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.751 |
| Fsp3 | 1.925 |
| Mce-18 | 0.391 |
| Natural product-likeness | 46.25 |
| Alarm nmr | -1.76 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |