| General Information | |
|---|---|
| ZINC ID | ZINC000072107443 |
| Molecular Weight (Da) | 399 |
| SMILES | O=C(NC12CC3CC(CC(C3)C1)C2)c1c[nH]c2c(-c3ccccc3)cccc2c1=O |
| Molecular Formula | C26N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.047 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 4.492 |
| Activity (Ki) in nM | 218.776 |
| Polar Surface Area (PSA) | 61.96 |
| 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 | 1.01509153 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.38 |
| Ilogp | 3.26 |
| Xlogp3 | 5.34 |
| Wlogp | 4.89 |
| Mlogp | 3.61 |
| Silicos-it log p | 5.41 |
| Consensus log p | 4.5 |
| Esol log s | -5.81 |
| Esol solubility (mg/ml) | 6.24E-04 |
| Esol solubility (mol/l) | 1.56E-06 |
| Esol class | Moderately |
| Ali log s | -6.39 |
| Ali solubility (mg/ml) | 1.61E-04 |
| Ali solubility (mol/l) | 4.04E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.11 |
| Silicos-it solubility (mg/ml) | 3.06E-06 |
| Silicos-it solubility (mol/l) | 7.69E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.94 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Synthetic accessibility | 5.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.187 |
| Logd | 4.2 |
| Logp | 5.199 |
| F (20%) | 0.009 |
| F (30%) | 0.913 |
| Mdck | 2.46E-05 |
| Ppb | 0.9514 |
| Vdss | 0.396 |
| Fu | 0.0141 |
| Cyp1a2-inh | 0.503 |
| Cyp1a2-sub | 0.105 |
| Cyp2c19-inh | 0.722 |
| Cyp2c19-sub | 0.059 |
| Cl | 1.849 |
| T12 | 0.026 |
| H-ht | 0.644 |
| Dili | 0.207 |
| Roa | 0.096 |
| Fdamdd | 0.454 |
| Skinsen | 0.399 |
| Ec | 0.003 |
| Ei | 0.021 |
| Respiratory | 0.571 |
| Bcf | 2.54 |
| Igc50 | 4.724 |
| Lc50 | 5.876 |
| Lc50dm | 6.283 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.953 |
| Nr-aromatase | 0.771 |
| Nr-er | 0.315 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.483 |
| Sr-are | 0.829 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.931 |
| Sr-mmp | 0.819 |
| Sr-p53 | 0.859 |
| Vol | 422.759 |
| Dense | 0.942 |
| Flex | 31 |
| Nstereo | 0.129 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.66 |
| Fsp3 | 3.566 |
| Mce-18 | 0.385 |
| Natural product-likeness | 79.222 |
| Alarm nmr | -0.46 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |