| General Information | |
|---|---|
| ZINC ID | ZINC000049053919 |
| Molecular Weight (Da) | 426 |
| SMILES | CC(C)(C)[C@H]1CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1 |
| Molecular Formula | C24Cl2N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.543 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 7.167 |
| Activity (Ki) in nM | 3388.442 |
| 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 | 1.111 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.91 |
| Xlogp3 | 6.98 |
| Wlogp | 7.1 |
| Mlogp | 4.77 |
| Silicos-it log p | 7.12 |
| Consensus log p | 5.98 |
| Esol log s | -7.14 |
| Esol solubility (mg/ml) | 0.0000307 |
| Esol solubility (mol/l) | 7.21E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.62 |
| Ali solubility (mg/ml) | 0.0000103 |
| Ali solubility (mol/l) | 2.41E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.63 |
| Silicos-it solubility (mg/ml) | 0.0000001 |
| Silicos-it solubility (mol/l) | 2.36E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.94 |
| 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 | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.486 |
| Logd | 4.642 |
| Logp | 6.806 |
| F (20%) | 0.005 |
| F (30%) | 0.006 |
| Mdck | 1.14E-05 |
| Ppb | 1.0115 |
| Vdss | 0.666 |
| Fu | 0.0111 |
| Cyp1a2-inh | 0.509 |
| Cyp1a2-sub | 0.225 |
| Cyp2c19-inh | 0.768 |
| Cyp2c19-sub | 0.058 |
| Cl | 5.071 |
| T12 | 0.018 |
| H-ht | 0.728 |
| Dili | 0.95 |
| Roa | 0.422 |
| Fdamdd | 0.833 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.504 |
| Respiratory | 0.545 |
| Bcf | 3.759 |
| Igc50 | 5.53 |
| Lc50 | 8.551 |
| Lc50dm | 7.171 |
| Nr-ar | 0.091 |
| Nr-ar-lbd | 0.036 |
| Nr-ahr | 0.954 |
| Nr-aromatase | 0.825 |
| Nr-er | 0.551 |
| Nr-er-lbd | 0.753 |
| Nr-ppar-gamma | 0.463 |
| Sr-are | 0.892 |
| Sr-atad5 | 0.128 |
| Sr-hse | 0.667 |
| Sr-mmp | 0.907 |
| Sr-p53 | 0.904 |
| Vol | 422.069 |
| Dense | 1.007 |
| Flex | 0.125 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.439 |
| Synth | 3.106 |
| Fsp3 | 0.25 |
| Mce-18 | 78.333 |
| Natural product-likeness | -0.146 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |