| General Information | |
|---|---|
| ZINC ID | ZINC000072176322 |
| Molecular Weight (Da) | 479 |
| SMILES | Cc1c(CCN2CCOCC2)c2cc(OCCF)ccc2n1C(=O)c1cccc(Cl)c1Cl |
| Molecular Formula | C24Cl2F1N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.709 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 5.628 |
| Activity (Ki) in nM | 10000 |
| Polar Surface Area (PSA) | 43.7 |
| 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 | 0.99010163 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.38 |
| Ilogp | 4.23 |
| Xlogp3 | 5.44 |
| Wlogp | 5.21 |
| Mlogp | 4.21 |
| Silicos-it log p | 6.13 |
| Consensus log p | 5.04 |
| Esol log s | -6.06 |
| Esol solubility (mg/ml) | 0.000419 |
| Esol solubility (mol/l) | 0.00000087 |
| Esol class | Poorly sol |
| Ali log s | -6.11 |
| Ali solubility (mg/ml) | 0.000369 |
| Ali solubility (mol/l) | 0.00000076 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.21 |
| Silicos-it solubility (mg/ml) | 0.00000294 |
| Silicos-it solubility (mol/l) | 6.14E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.36 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.079 |
| Logd | 3.426 |
| Logp | 5.242 |
| F (20%) | 0.364 |
| F (30%) | 0.01 |
| Mdck | - |
| Ppb | 97.34% |
| Vdss | 1.716 |
| Fu | 2.29% |
| Cyp1a2-inh | 0.548 |
| Cyp1a2-sub | 0.942 |
| Cyp2c19-inh | 0.821 |
| Cyp2c19-sub | 0.529 |
| Cl | 6.153 |
| T12 | 0.032 |
| H-ht | 0.781 |
| Dili | 0.658 |
| Roa | 0.783 |
| Fdamdd | 0.868 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.885 |
| Bcf | 2.216 |
| Igc50 | 4.782 |
| Lc50 | 6.683 |
| Lc50dm | 6.534 |
| Nr-ar | 0.063 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.837 |
| Nr-aromatase | 0.866 |
| Nr-er | 0.495 |
| Nr-er-lbd | 0.218 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.813 |
| Sr-atad5 | 0.049 |
| Sr-hse | 0.146 |
| Sr-mmp | 0.279 |
| Sr-p53 | 0.679 |
| Vol | 453.196 |
| Dense | 1.055 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.469 |
| Synth | 2.647 |
| Fsp3 | 0.375 |
| Mce-18 | 51.576 |
| Natural product-likeness | -1.316 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |