| General Information | |
|---|---|
| ZINC ID | ZINC000040423650 |
| Molecular Weight (Da) | 440 |
| SMILES | Cc1ccccc1[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)NC2CCCCCC2)CC1 |
| Molecular Formula | C26Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.637 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.913 |
| Activity (Ki) in nM | 151.356 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 1.04238092 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.5 |
| Xlogp3 | 5.9 |
| Wlogp | 4.7 |
| Mlogp | 4.62 |
| Silicos-it log p | 4.78 |
| Consensus log p | 4.9 |
| Esol log s | -6.18 |
| Esol solubility (mg/ml) | 0.000294 |
| Esol solubility (mol/l) | 0.00000066 |
| Esol class | Poorly sol |
| Ali log s | -6.42 |
| Ali solubility (mg/ml) | 0.000167 |
| Ali solubility (mol/l) | 0.00000037 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.35 |
| Silicos-it solubility (mg/ml) | 0.0000197 |
| Silicos-it solubility (mol/l) | 4.49E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| 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 | 3.73 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.92 |
| Logd | 4.688 |
| Logp | 5.754 |
| F (20%) | 0.011 |
| F (30%) | 0.02 |
| Mdck | - |
| Ppb | 97.07% |
| Vdss | 1.659 |
| Fu | 0.79% |
| Cyp1a2-inh | 0.107 |
| Cyp1a2-sub | 0.933 |
| Cyp2c19-inh | 0.87 |
| Cyp2c19-sub | 0.919 |
| Cl | 5.634 |
| T12 | 0.017 |
| H-ht | 0.954 |
| Dili | 0.554 |
| Roa | 0.089 |
| Fdamdd | 0.84 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.878 |
| Bcf | 0.752 |
| Igc50 | 4.717 |
| Lc50 | 5.877 |
| Lc50dm | 3.783 |
| Nr-ar | 0.028 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.033 |
| Nr-aromatase | 0.484 |
| Nr-er | 0.354 |
| Nr-er-lbd | 0.021 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.607 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.115 |
| Sr-mmp | 0.688 |
| Sr-p53 | 0.652 |
| Vol | 462.563 |
| Dense | 0.95 |
| Flex | 0.231 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.612 |
| Synth | 2.611 |
| Fsp3 | 0.5 |
| Mce-18 | 74.846 |
| Natural product-likeness | -1.377 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |