| General Information | |
|---|---|
| ZINC ID | ZINC000040917679 |
| Molecular Weight (Da) | 440 |
| SMILES | O=C(NCCC(c1ccccc1)c1ccccc1)[C@@H](c1ccccc1)c1ccc(Cl)cc1 |
| Molecular Formula | C29Cl1N1O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 132.171 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 6.877 |
| Activity (Ki) in nM | 562.341 |
| 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 | 1.15372777 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.23 |
| Xlogp3 | 7.23 |
| Wlogp | 6.81 |
| Mlogp | 6.08 |
| Silicos-it log p | 7.38 |
| Consensus log p | 6.35 |
| Esol log s | -7.08 |
| Esol solubility (mg/ml) | 0.0000363 |
| Esol solubility (mol/l) | 8.25E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.66 |
| Ali solubility (mg/ml) | 0.00000952 |
| Ali solubility (mol/l) | 2.16E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.36 |
| Silicos-it solubility (mg/ml) | 1.94E-09 |
| Silicos-it solubility (mol/l) | 4.41E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.85 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.425 |
| Logd | 4.77 |
| Logp | 6.705 |
| F (20%) | 0.992 |
| F (30%) | 0.061 |
| Mdck | - |
| Ppb | 99.57% |
| Vdss | 1.563 |
| Fu | 0.46% |
| Cyp1a2-inh | 0.097 |
| Cyp1a2-sub | 0.806 |
| Cyp2c19-inh | 0.903 |
| Cyp2c19-sub | 0.773 |
| Cl | 4.085 |
| T12 | 0.013 |
| H-ht | 0.63 |
| Dili | 0.308 |
| Roa | 0.179 |
| Fdamdd | 0.875 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.083 |
| Bcf | 2.759 |
| Igc50 | 5 |
| Lc50 | 6.286 |
| Lc50dm | 6.9 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.019 |
| Nr-aromatase | 0.046 |
| Nr-er | 0.518 |
| Nr-er-lbd | 0.046 |
| Nr-ppar-gamma | 0.848 |
| Sr-are | 0.143 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.913 |
| Sr-p53 | 0.627 |
| Vol | 476.638 |
| Dense | 0.921 |
| Flex | 0.36 |
| 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 | 0.321 |
| Synth | 2.435 |
| Fsp3 | 0.138 |
| Mce-18 | 40 |
| Natural product-likeness | -0.675 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |