| General Information | |
|---|---|
| ZINC ID | ZINC000066259846 |
| Molecular Weight (Da) | 433 |
| SMILES | CCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1 |
| Molecular Formula | C28N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.159 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 32 |
| LogP | 6.319 |
| Activity (Ki) in nM | 8.71 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.00566434 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.19 |
| Xlogp3 | 6.41 |
| Wlogp | 5.79 |
| Mlogp | 3.93 |
| Silicos-it log p | 5.84 |
| Consensus log p | 5.23 |
| Esol log s | -6.24 |
| Esol solubility (mg/ml) | 0.000247 |
| Esol solubility (mol/l) | 0.00000057 |
| Esol class | Poorly sol |
| Ali log s | -7.28 |
| Ali solubility (mg/ml) | 0.0000229 |
| Ali solubility (mol/l) | 0.00000005 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.99 |
| Silicos-it solubility (mg/ml) | 0.0000044 |
| Silicos-it solubility (mol/l) | 1.02E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 5.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.392 |
| Logd | 4.834 |
| Logp | 5.994 |
| F (20%) | 0.009 |
| F (30%) | 0.145 |
| Mdck | 2.89E-05 |
| Ppb | 0.9557 |
| Vdss | 0.599 |
| Fu | 0.0152 |
| Cyp1a2-inh | 0.134 |
| Cyp1a2-sub | 0.147 |
| Cyp2c19-inh | 0.668 |
| Cyp2c19-sub | 0.067 |
| Cl | 2.706 |
| T12 | 0.013 |
| H-ht | 0.458 |
| Dili | 0.297 |
| Roa | 0.124 |
| Fdamdd | 0.509 |
| Skinsen | 0.202 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.475 |
| Bcf | 2.61 |
| Igc50 | 5.13 |
| Lc50 | 5.939 |
| Lc50dm | 6.341 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.541 |
| Nr-aromatase | 0.621 |
| Nr-er | 0.318 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.028 |
| Sr-are | 0.669 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.899 |
| Sr-mmp | 0.856 |
| Sr-p53 | 0.819 |
| Vol | 471.181 |
| Dense | 0.917 |
| Flex | 0.346 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.537 |
| Synth | 3.73 |
| Fsp3 | 0.571 |
| Mce-18 | 66.273 |
| Natural product-likeness | -0.47 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |