| General Information | |
|---|---|
| ZINC ID | ZINC000028342309 |
| Molecular Weight (Da) | 495 |
| SMILES | O=C(NN1CCCCC1)c1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1Cl |
| Molecular Formula | C23Cl4N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.295 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 7.255 |
| Activity (Ki) in nM | 398.107 |
| Polar Surface Area (PSA) | 45.23 |
| 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 | 0.88514113 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.73 |
| Xlogp3 | 7.34 |
| Wlogp | 6.78 |
| Mlogp | 5.47 |
| Silicos-it log p | 6.71 |
| Consensus log p | 6.01 |
| Esol log s | -7.63 |
| Esol solubility (mg/ml) | 0.0000115 |
| Esol solubility (mol/l) | 2.32E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.12 |
| Ali solubility (mg/ml) | 0.00000378 |
| Ali solubility (mol/l) | 7.63E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.07 |
| Silicos-it solubility (mg/ml) | 4.17E-08 |
| Silicos-it solubility (mol/l) | 8.41E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.11 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 2 |
| Synthetic accessibility | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.224 |
| Logd | 4.396 |
| Logp | 6.125 |
| F (20%) | 0.003 |
| F (30%) | 0.222 |
| Mdck | - |
| Ppb | 101.66% |
| Vdss | 1.351 |
| Fu | 0.79% |
| Cyp1a2-inh | 0.495 |
| Cyp1a2-sub | 0.689 |
| Cyp2c19-inh | 0.84 |
| Cyp2c19-sub | 0.114 |
| Cl | 5.634 |
| T12 | 0.014 |
| H-ht | 0.822 |
| Dili | 0.944 |
| Roa | 0.632 |
| Fdamdd | 0.232 |
| Skinsen | 0.03 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.305 |
| Bcf | 3.784 |
| Igc50 | 5.296 |
| Lc50 | 7.141 |
| Lc50dm | 6.365 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.217 |
| Nr-ahr | 0.93 |
| Nr-aromatase | 0.841 |
| Nr-er | 0.555 |
| Nr-er-lbd | 0.149 |
| Nr-ppar-gamma | 0.943 |
| Sr-are | 0.947 |
| Sr-atad5 | 0.523 |
| Sr-hse | 0.848 |
| Sr-mmp | 0.963 |
| Sr-p53 | 0.957 |
| Vol | 448.398 |
| Dense | 1.1 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.391 |
| Synth | 2.464 |
| Fsp3 | 0.217 |
| Mce-18 | 54.214 |
| Natural product-likeness | -1.113 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |