| General Information | |
|---|---|
| ZINC ID | ZINC000040421205 |
| Molecular Weight (Da) | 440 |
| SMILES | Cc1ccccc1[C@H](c1ccc(Cl)cc1)N1CCN(C(=O)NCC2CCCCC2)CC1 |
| Molecular Formula | C26Cl1N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.767 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.787 |
| Activity (Ki) in nM | 288.403 |
| 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 | 0.92037594 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.6 |
| Xlogp3 | 5.92 |
| Wlogp | 4.56 |
| Mlogp | 4.62 |
| Silicos-it log p | 4.94 |
| Consensus log p | 4.93 |
| Esol log s | -6.12 |
| Esol solubility (mg/ml) | 0.000332 |
| Esol solubility (mol/l) | 0.00000075 |
| Esol class | Poorly sol |
| Ali log s | -6.44 |
| Ali solubility (mg/ml) | 0.000159 |
| Ali solubility (mol/l) | 0.00000036 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.47 |
| Silicos-it solubility (mg/ml) | 0.0000148 |
| Silicos-it solubility (mol/l) | 3.36E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.78 |
| 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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.851 |
| Logd | 4.757 |
| Logp | 5.83 |
| F (20%) | 0.015 |
| F (30%) | 0.073 |
| Mdck | - |
| Ppb | 97.48% |
| Vdss | 1.388 |
| Fu | 0.74% |
| Cyp1a2-inh | 0.09 |
| Cyp1a2-sub | 0.924 |
| Cyp2c19-inh | 0.867 |
| Cyp2c19-sub | 0.941 |
| Cl | 6.252 |
| T12 | 0.021 |
| H-ht | 0.953 |
| Dili | 0.558 |
| Roa | 0.045 |
| Fdamdd | 0.889 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.764 |
| Bcf | 1.577 |
| Igc50 | 4.932 |
| Lc50 | 6.173 |
| Lc50dm | 3.986 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.04 |
| Nr-aromatase | 0.103 |
| Nr-er | 0.315 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.6 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.219 |
| Sr-mmp | 0.587 |
| Sr-p53 | 0.304 |
| Vol | 462.563 |
| Dense | 0.95 |
| Flex | 0.28 |
| 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 | 0.653 |
| Synth | 2.65 |
| Fsp3 | 0.5 |
| Mce-18 | 73.769 |
| Natural product-likeness | -1.373 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |