| General Information | |
|---|---|
| ZINC ID | ZINC000040414465 |
| Molecular Weight (Da) | 440 |
| SMILES | O=C(NCCC(c1ccccc1)c1ccccc1)C(Cl)(c1ccccc1)c1ccccc1 |
| Molecular Formula | C29Cl1N1O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.663 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 6.817 |
| Activity (Ki) in nM | 1412.538 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.95730316 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.14 |
| Ilogp | 3.66 |
| Xlogp3 | 7.11 |
| Wlogp | 6.4 |
| Mlogp | 5.81 |
| Silicos-it log p | 7.09 |
| Consensus log p | 6.02 |
| Esol log s | -7.01 |
| Esol solubility (mg/ml) | 0.0000432 |
| Esol solubility (mol/l) | 9.81E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.54 |
| Ali solubility (mg/ml) | 0.0000127 |
| Ali solubility (mol/l) | 2.88E-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) | -3.94 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 2.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.117 |
| Logd | 4.824 |
| Logp | 6.367 |
| F (20%) | 1 |
| F (30%) | 0.094 |
| Mdck | 1.89E-05 |
| Ppb | 0.9945 |
| Vdss | 1.228 |
| Fu | 0.0061 |
| Cyp1a2-inh | 0.081 |
| Cyp1a2-sub | 0.524 |
| Cyp2c19-inh | 0.918 |
| Cyp2c19-sub | 0.891 |
| Cl | 4.957 |
| T12 | 0.024 |
| H-ht | 0.635 |
| Dili | 0.578 |
| Roa | 0.226 |
| Fdamdd | 0.737 |
| Skinsen | 0.562 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.84 |
| Bcf | 2.033 |
| Igc50 | 4.762 |
| Lc50 | 5.351 |
| Lc50dm | 5.073 |
| Nr-ar | 0.483 |
| Nr-ar-lbd | 0.042 |
| Nr-ahr | 0.628 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.609 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.13 |
| Sr-are | 0.304 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.858 |
| Sr-p53 | 0.263 |
| Vol | 476.638 |
| Dense | 0.921 |
| Flex | 0.36 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 3 |
| Toxicophores | 1 |
| Qed | 0.311 |
| Synth | 2.234 |
| Fsp3 | 0.138 |
| Mce-18 | 21 |
| Natural product-likeness | -0.406 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 3 |
| Gsk | Rejected |
| Goldentriangle | Accepted |