| General Information | |
|---|---|
| ZINC ID | ZINC000084742418 |
| Molecular Weight (Da) | 401 |
| SMILES | C=CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2cc(-c3ccco3)ccc21 |
| Molecular Formula | C26N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.586 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 4.756 |
| Activity (Ki) in nM | 5.754 |
| Polar Surface Area (PSA) | 47.17 |
| 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 | 1.038 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.22 |
| Xlogp3 | 5.42 |
| Wlogp | 5.79 |
| Mlogp | 3.69 |
| Silicos-it log p | 4.98 |
| Consensus log p | 4.82 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 0.000823 |
| Esol solubility (mol/l) | 0.00000206 |
| Esol class | Moderately |
| Ali log s | -6.17 |
| Ali solubility (mg/ml) | 0.000273 |
| Ali solubility (mol/l) | 0.00000068 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.03 |
| Silicos-it solubility (mg/ml) | 0.0000376 |
| Silicos-it solubility (mol/l) | 0.00000009 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.718 |
| Logd | 4.689 |
| Logp | 5.819 |
| F (20%) | 0.698 |
| F (30%) | 0.981 |
| Mdck | 2.98E-05 |
| Ppb | 0.948 |
| Vdss | 1.688 |
| Fu | 0.0152 |
| Cyp1a2-inh | 0.405 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.779 |
| Cyp2c19-sub | 0.062 |
| Cl | 4.834 |
| T12 | 0.016 |
| H-ht | 0.311 |
| Dili | 0.219 |
| Roa | 0.9 |
| Fdamdd | 0.744 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.025 |
| Respiratory | 0.895 |
| Bcf | 2.938 |
| Igc50 | 4.756 |
| Lc50 | 6.31 |
| Lc50dm | 6.553 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.944 |
| Nr-aromatase | 0.013 |
| Nr-er | 0.458 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.01 |
| Sr-are | 0.61 |
| Sr-atad5 | 0.029 |
| Sr-hse | 0.905 |
| Sr-mmp | 0.65 |
| Sr-p53 | 0.753 |
| Vol | 425.396 |
| Dense | 0.941 |
| Flex | 0.207 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 5 |
| Qed | 0.551 |
| Synth | 3.852 |
| Fsp3 | 0.423 |
| Mce-18 | 78.757 |
| Natural product-likeness | -1.172 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |