| General Information | |
|---|---|
| ZINC ID | ZINC000049046819 |
| Molecular Weight (Da) | 424 |
| SMILES | O=C1CC2(CCCC2)Oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc21 |
| Molecular Formula | C24Cl2N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.033 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 6.931 |
| Activity (Ki) in nM | 3019.952 |
| Polar Surface Area (PSA) | 39.19 |
| 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 | 1.071 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.86 |
| Xlogp3 | 6.27 |
| Wlogp | 7 |
| Mlogp | 4.77 |
| Silicos-it log p | 7.09 |
| Consensus log p | 5.8 |
| Esol log s | -6.75 |
| Esol solubility (mg/ml) | 0.0000758 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -6.88 |
| Ali solubility (mg/ml) | 0.0000559 |
| Ali solubility (mol/l) | 0.00000013 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.75 |
| Silicos-it solubility (mg/ml) | 7.58E-08 |
| Silicos-it solubility (mol/l) | 1.79E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.44 |
| Lipinski number of violations | 1 |
| 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 | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.335 |
| Logd | 4.515 |
| Logp | 6.713 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | 9.02E-06 |
| Ppb | 1.0029 |
| Vdss | 0.597 |
| Fu | 0.0119 |
| Cyp1a2-inh | 0.551 |
| Cyp1a2-sub | 0.212 |
| Cyp2c19-inh | 0.649 |
| Cyp2c19-sub | 0.057 |
| Cl | 4.469 |
| T12 | 0.01 |
| H-ht | 0.667 |
| Dili | 0.932 |
| Roa | 0.613 |
| Fdamdd | 0.269 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.412 |
| Bcf | 3.683 |
| Igc50 | 5.355 |
| Lc50 | 7.424 |
| Lc50dm | 6.493 |
| Nr-ar | 0.119 |
| Nr-ar-lbd | 0.681 |
| Nr-ahr | 0.95 |
| Nr-aromatase | 0.626 |
| Nr-er | 0.625 |
| Nr-er-lbd | 0.631 |
| Nr-ppar-gamma | 0.328 |
| Sr-are | 0.9 |
| Sr-atad5 | 0.874 |
| Sr-hse | 0.57 |
| Sr-mmp | 0.903 |
| Sr-p53 | 0.9 |
| Vol | 413.513 |
| Dense | 1.023 |
| Flex | 0.069 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.445 |
| Synth | 3.009 |
| Fsp3 | 0.25 |
| Mce-18 | 91.8 |
| Natural product-likeness | -0.366 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |