| General Information | |
|---|---|
| ZINC ID | Org27569 |
| Molecular Weight (Da) | 409 |
| SMILES | CCc1c([nH]c2c1cc(Cl)cc2)C(=O)NCCc1ccc(cc1)N1CCCCC1 |
| Molecular Formula | C24H28ClN3O |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.82 |
| HBA | 4 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 4.02 |
| Activity (Ki) in nM | 141.254 |
| 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 | 0.9878413 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.68 |
| Xlogp3 | 6.01 |
| Wlogp | 4.97 |
| Mlogp | 4.06 |
| Silicos-it log p | 6.03 |
| Consensus log p | 4.95 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.000334 |
| Esol solubility (mol/l) | 0.00000081 |
| Esol class | Poorly sol |
| Ali log s | -6.8 |
| Ali solubility (mg/ml) | 0.0000652 |
| Ali solubility (mol/l) | 0.00000015 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.66 |
| Silicos-it solubility (mg/ml) | 0.0000009 |
| Silicos-it solubility (mol/l) | 2.21E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.154 |
| Logd | 4.597 |
| Logp | 6.344 |
| F (20%) | 0.009 |
| F (30%) | 0.495 |
| Mdck | - |
| Ppb | 98.95% |
| Vdss | 2.307 |
| Fu | 0.76% |
| Cyp1a2-inh | 0.914 |
| Cyp1a2-sub | 0.61 |
| Cyp2c19-inh | 0.906 |
| Cyp2c19-sub | 0.066 |
| Cl | 4.973 |
| T12 | 0.092 |
| H-ht | 0.838 |
| Dili | 0.464 |
| Roa | 0.85 |
| Fdamdd | 0.892 |
| Skinsen | 0.942 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.947 |
| Bcf | 1.4 |
| Igc50 | 4.869 |
| Lc50 | 5.425 |
| Lc50dm | 5.854 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.931 |
| Nr-aromatase | 0.953 |
| Nr-er | 0.406 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.326 |
| Sr-are | 0.81 |
| Sr-atad5 | 0.575 |
| Sr-hse | 0.77 |
| Sr-mmp | 0.793 |
| Sr-p53 | 0.788 |
| Vol | 425.334 |
| Dense | 0.962 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.576 |
| Synth | 2.222 |
| Fsp3 | 0.375 |
| Mce-18 | 48.364 |
| Natural product-likeness | -1.191 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |