| General Information | |
|---|---|
| ZINC ID | ZINC000058582433 |
| Molecular Weight (Da) | 552 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Cc3ccc(Cl)cc3Cl)ccc21 |
| Molecular Formula | C32Cl2N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 152.218 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 38 |
| LogP | 8.556 |
| Activity (Ki) in nM | 3890.451 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | 1.05909776 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.5 |
| Ilogp | 5.55 |
| Xlogp3 | 8.83 |
| Wlogp | 7.79 |
| Mlogp | 5.68 |
| Silicos-it log p | 8.17 |
| Consensus log p | 7.2 |
| Esol log s | -8.54 |
| Esol solubility (mg/ml) | 1.59E-06 |
| Esol solubility (mol/l) | 2.88E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.79 |
| Ali solubility (mg/ml) | 9.00E-08 |
| Ali solubility (mol/l) | 1.63E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.77 |
| Silicos-it solubility (mg/ml) | 9.39E-09 |
| Silicos-it solubility (mol/l) | 1.70E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.4 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.79 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.446 |
| Logd | 5.183 |
| Logp | 7.529 |
| F (20%) | 0.002 |
| F (30%) | 0.146 |
| Mdck | 1.28E-05 |
| Ppb | 1.0055 |
| Vdss | 0.885 |
| Fu | 0.008 |
| Cyp1a2-inh | 0.086 |
| Cyp1a2-sub | 0.177 |
| Cyp2c19-inh | 0.636 |
| Cyp2c19-sub | 0.071 |
| Cl | 2.851 |
| T12 | 0.005 |
| H-ht | 0.497 |
| Dili | 0.656 |
| Roa | 0.314 |
| Fdamdd | 0.831 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.442 |
| Bcf | 3.228 |
| Igc50 | 5.529 |
| Lc50 | 6.597 |
| Lc50dm | 6.629 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.829 |
| Nr-aromatase | 0.916 |
| Nr-er | 0.386 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.092 |
| Sr-are | 0.826 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.944 |
| Sr-mmp | 0.93 |
| Sr-p53 | 0.909 |
| Vol | 556.957 |
| Dense | 0.988 |
| Flex | 31 |
| Nstereo | 0.29 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 2 |
| Synth | 0.291 |
| Fsp3 | 3.802 |
| Mce-18 | 0.5 |
| Natural product-likeness | 82.167 |
| Alarm nmr | -1.056 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |