| General Information | |
|---|---|
| ZINC ID | ZINC000000657377 |
| Molecular Weight (Da) | 364 |
| SMILES | O=C(Cc1ccc(Cl)cc1)NCCC(c1ccccc1)c1ccccc1 |
| Molecular Formula | C23Cl1N1O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.501 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 5.382 |
| Activity (Ki) in nM | 1584.89 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 1.11835861 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.51 |
| Xlogp3 | 5.53 |
| Wlogp | 5.22 |
| Mlogp | 5.09 |
| Silicos-it log p | 6.07 |
| Consensus log p | 5.08 |
| Esol log s | -5.56 |
| Esol solubility (mg/ml) | 0.000992 |
| Esol solubility (mol/l) | 0.00000273 |
| Esol class | Moderately |
| Ali log s | -5.9 |
| Ali solubility (mg/ml) | 0.000457 |
| Ali solubility (mol/l) | 0.00000126 |
| Ali class | Moderately |
| Silicos-it logsw | -9.26 |
| Silicos-it solubility (mg/ml) | 0.0000002 |
| Silicos-it solubility (mol/l) | 5.48E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.59 |
| Lipinski number of violations | 1 |
| 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 | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.044 |
| Logd | 4.234 |
| Logp | 5.323 |
| F (20%) | 0.969 |
| F (30%) | 0.084 |
| Mdck | - |
| Ppb | 98.33% |
| Vdss | 0.719 |
| Fu | 0.62% |
| Cyp1a2-inh | 0.233 |
| Cyp1a2-sub | 0.824 |
| Cyp2c19-inh | 0.942 |
| Cyp2c19-sub | 0.188 |
| Cl | 6.99 |
| T12 | 0.111 |
| H-ht | 0.544 |
| Dili | 0.677 |
| Roa | 0.08 |
| Fdamdd | 0.611 |
| Skinsen | 0.179 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.016 |
| Bcf | 2.034 |
| Igc50 | 4.487 |
| Lc50 | 4.962 |
| Lc50dm | 5.772 |
| Nr-ar | 0.22 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.019 |
| Nr-aromatase | 0.01 |
| Nr-er | 0.345 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.136 |
| Sr-are | 0.224 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.46 |
| Sr-p53 | 0.017 |
| Vol | 389.328 |
| Dense | 0.933 |
| Flex | 0.421 |
| Nstereo | 0 |
| 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 | 1.768 |
| Fsp3 | 0.174 |
| Mce-18 | 15 |
| Natural product-likeness | -0.866 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |