| General Information | |
|---|---|
| ZINC ID | ZINC000049053913 |
| Molecular Weight (Da) | 412 |
| SMILES | CC(C)[C@H]1CC(=O)c2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nc2O1 |
| Molecular Formula | C23Cl2N1O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.145 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 6.893 |
| Activity (Ki) in nM | 3311.311 |
| 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 | 0.999 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.22 |
| Ilogp | 3.9 |
| Xlogp3 | 6.58 |
| Wlogp | 6.71 |
| Mlogp | 4.57 |
| Silicos-it log p | 6.88 |
| Consensus log p | 5.73 |
| Esol log s | -6.82 |
| Esol solubility (mg/ml) | 0.0000625 |
| Esol solubility (mol/l) | 0.00000015 |
| Esol class | Poorly sol |
| Ali log s | -7.2 |
| Ali solubility (mg/ml) | 0.0000259 |
| Ali solubility (mol/l) | 6.28E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.25 |
| Silicos-it solubility (mg/ml) | 0.00000023 |
| Silicos-it solubility (mol/l) | 5.58E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.14 |
| 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 | 3.87 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.377 |
| Logd | 4.546 |
| Logp | 6.531 |
| F (20%) | 0.004 |
| F (30%) | 0.015 |
| Mdck | 1.24E-05 |
| Ppb | 1.0042 |
| Vdss | 0.672 |
| Fu | 0.0117 |
| Cyp1a2-inh | 0.448 |
| Cyp1a2-sub | 0.316 |
| Cyp2c19-inh | 0.806 |
| Cyp2c19-sub | 0.064 |
| Cl | 4.471 |
| T12 | 0.018 |
| H-ht | 0.369 |
| Dili | 0.956 |
| Roa | 0.606 |
| Fdamdd | 0.164 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.421 |
| Respiratory | 0.114 |
| Bcf | 3.729 |
| Igc50 | 5.384 |
| Lc50 | 7.999 |
| Lc50dm | 6.769 |
| Nr-ar | 0.053 |
| Nr-ar-lbd | 0.031 |
| Nr-ahr | 0.959 |
| Nr-aromatase | 0.777 |
| Nr-er | 0.529 |
| Nr-er-lbd | 0.699 |
| Nr-ppar-gamma | 0.104 |
| Sr-are | 0.894 |
| Sr-atad5 | 0.466 |
| Sr-hse | 0.66 |
| Sr-mmp | 0.895 |
| Sr-p53 | 0.903 |
| Vol | 404.773 |
| Dense | 1.016 |
| Flex | 0.125 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.48 |
| Synth | 2.993 |
| Fsp3 | 0.217 |
| Mce-18 | 72.286 |
| Natural product-likeness | -0.12 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |