| General Information | |
|---|---|
| ZINC ID | ZINC000028902949 |
| Molecular Weight (Da) | 446 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1O[C@@H]1CCOC1 |
| Molecular Formula | C22Cl3N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.34 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 29 |
| LogP | 6.321 |
| Activity (Ki) in nM | 724.436 |
| Polar Surface Area (PSA) | 55.14 |
| 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 | 1.023 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.93 |
| Xlogp3 | 6.1 |
| Wlogp | 6.42 |
| Mlogp | 3.98 |
| Silicos-it log p | 6.75 |
| Consensus log p | 5.43 |
| Esol log s | -6.64 |
| Esol solubility (mg/ml) | 0.000102 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -7.04 |
| Ali solubility (mg/ml) | 0.0000407 |
| Ali solubility (mol/l) | 9.14E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.23 |
| Silicos-it solubility (mg/ml) | 0.00000026 |
| Silicos-it solubility (mol/l) | 5.86E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Synthetic accessibility | 3.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.434 |
| Logd | 4.03 |
| Logp | 6.29 |
| F (20%) | 0.003 |
| F (30%) | 0.019 |
| Mdck | 1.15E-05 |
| Ppb | 1.0167 |
| Vdss | 0.513 |
| Fu | 0.0084 |
| Cyp1a2-inh | 0.905 |
| Cyp1a2-sub | 0.238 |
| Cyp2c19-inh | 0.798 |
| Cyp2c19-sub | 0.059 |
| Cl | 7.429 |
| T12 | 0.025 |
| H-ht | 0.949 |
| Dili | 0.959 |
| Roa | 0.08 |
| Fdamdd | 0.964 |
| Skinsen | 0.187 |
| Ec | 0.003 |
| Ei | 0.275 |
| Respiratory | 0.048 |
| Bcf | 4.254 |
| Igc50 | 5.345 |
| Lc50 | 7.297 |
| Lc50dm | 6.752 |
| Nr-ar | 0.051 |
| Nr-ar-lbd | 0.7 |
| Nr-ahr | 0.873 |
| Nr-aromatase | 0.873 |
| Nr-er | 0.309 |
| Nr-er-lbd | 0.378 |
| Nr-ppar-gamma | 0.428 |
| Sr-are | 0.894 |
| Sr-atad5 | 0.139 |
| Sr-hse | 0.605 |
| Sr-mmp | 0.905 |
| Sr-p53 | 0.943 |
| Vol | 411.048 |
| Dense | 1.08 |
| Flex | 0.167 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.465 |
| Synth | 2.974 |
| Fsp3 | 0.182 |
| Mce-18 | 72.769 |
| Natural product-likeness | -0.835 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |