| General Information | |
|---|---|
| ZINC ID | ZINC000029054434 |
| Molecular Weight (Da) | 490 |
| SMILES | O=C(c1cc2c(cc1F)O[C@@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCCC1 |
| Molecular Formula | C25Cl2F2N1O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.643 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 33 |
| LogP | 7.032 |
| Activity (Ki) in nM | 3.9811 |
| Polar Surface Area (PSA) | 38.77 |
| 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 | 1.038 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.5 |
| Xlogp3 | 6.51 |
| Wlogp | 6.92 |
| Mlogp | 5.8 |
| Silicos-it log p | 7.03 |
| Consensus log p | 6.15 |
| Esol log s | -7.12 |
| Esol solubility (mg/ml) | 0.0000371 |
| Esol solubility (mol/l) | 7.57E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.12 |
| Ali solubility (mg/ml) | 0.0000371 |
| Ali solubility (mol/l) | 7.57E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.47 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.40E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.67 |
| 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 | 2 |
| Synthetic accessibility | 3.76 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.008 |
| Logd | 3.781 |
| Logp | 5.836 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 100.00% |
| Vdss | 0.97 |
| Fu | 1.40% |
| Cyp1a2-inh | 0.175 |
| Cyp1a2-sub | 0.312 |
| Cyp2c19-inh | 0.906 |
| Cyp2c19-sub | 0.256 |
| Cl | 3.393 |
| T12 | 0.022 |
| H-ht | 0.955 |
| Dili | 0.964 |
| Roa | 0.258 |
| Fdamdd | 0.432 |
| Skinsen | 0.189 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.9 |
| Bcf | 3.103 |
| Igc50 | 5.093 |
| Lc50 | 7.956 |
| Lc50dm | 7.646 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.863 |
| Nr-aromatase | 0.826 |
| Nr-er | 0.397 |
| Nr-er-lbd | 0.557 |
| Nr-ppar-gamma | 0.013 |
| Sr-are | 0.721 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.901 |
| Sr-p53 | 0.848 |
| Vol | 451.734 |
| Dense | 1.083 |
| Flex | 0.138 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.417 |
| Synth | 3.049 |
| Fsp3 | 0.24 |
| Mce-18 | 98.226 |
| Natural product-likeness | -0.909 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |