| General Information | |
|---|---|
| ZINC ID | ZINC000013982503 |
| Molecular Weight (Da) | 450 |
| SMILES | COc1ccc(-c2c(C)c3c(n2-c2ccccc2Cl)CCN(N2CCCCC2)C3=O)cc1 |
| Molecular Formula | C26Cl1N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.853 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 32 |
| LogP | 6.086 |
| Activity (Ki) in nM | 851.138 |
| Polar Surface Area (PSA) | 37.71 |
| 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 | 0.943 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.35 |
| Ilogp | 4.21 |
| Xlogp3 | 5.55 |
| Wlogp | 4.75 |
| Mlogp | 4.41 |
| Silicos-it log p | 4.78 |
| Consensus log p | 4.74 |
| Esol log s | -6.26 |
| Esol solubility (mg/ml) | 0.00025 |
| Esol solubility (mol/l) | 0.00000055 |
| Esol class | Poorly sol |
| Ali log s | -6.1 |
| Ali solubility (mg/ml) | 0.000356 |
| Ali solubility (mol/l) | 0.00000079 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.6 |
| Silicos-it solubility (mg/ml) | 0.0000113 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.1 |
| 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 | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.743 |
| Logd | 4.013 |
| Logp | 4.433 |
| F (20%) | 0.004 |
| F (30%) | 0.002 |
| Mdck | 1.54E-05 |
| Ppb | 0.9602 |
| Vdss | 1.19 |
| Fu | 0.0713 |
| Cyp1a2-inh | 0.118 |
| Cyp1a2-sub | 0.917 |
| Cyp2c19-inh | 0.626 |
| Cyp2c19-sub | 0.876 |
| Cl | 5.069 |
| T12 | 0.05 |
| H-ht | 0.894 |
| Dili | 0.913 |
| Roa | 0.711 |
| Fdamdd | 0.717 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.921 |
| Bcf | 2.025 |
| Igc50 | 4.81 |
| Lc50 | 6.19 |
| Lc50dm | 5.645 |
| Nr-ar | 0.544 |
| Nr-ar-lbd | 0.023 |
| Nr-ahr | 0.271 |
| Nr-aromatase | 0.91 |
| Nr-er | 0.197 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.707 |
| Sr-atad5 | 0.037 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.368 |
| Sr-p53 | 0.496 |
| Vol | 457.523 |
| Dense | 0.982 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.526 |
| Synth | 2.721 |
| Fsp3 | 0.346 |
| Mce-18 | 64.8 |
| Natural product-likeness | -0.646 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |