| General Information | |
|---|---|
| ZINC ID | ZINC000066259845 |
| Molecular Weight (Da) | 419 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1-c1ccccc1 |
| Molecular Formula | C27N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.558 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 5.863 |
| Activity (Ki) in nM | 3.236 |
| 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 | 0.91385245 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.01 |
| Xlogp3 | 5.87 |
| Wlogp | 5.4 |
| Mlogp | 3.73 |
| Silicos-it log p | 5.44 |
| Consensus log p | 4.89 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 0.000537 |
| Esol solubility (mol/l) | 0.00000128 |
| Esol class | Moderately |
| Ali log s | -6.72 |
| Ali solubility (mg/ml) | 0.0000806 |
| Ali solubility (mol/l) | 0.00000019 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.6 |
| Silicos-it solubility (mg/ml) | 0.0000105 |
| Silicos-it solubility (mol/l) | 0.00000002 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| 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 | 3 |
| Synthetic accessibility | 5.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.248 |
| Logd | 4.673 |
| Logp | 5.532 |
| F (20%) | 0.006 |
| F (30%) | 0.121 |
| Mdck | 3.19E-05 |
| Ppb | 0.9402 |
| Vdss | 0.637 |
| Fu | 0.0218 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.138 |
| Cyp2c19-inh | 0.681 |
| Cyp2c19-sub | 0.067 |
| Cl | 2.648 |
| T12 | 0.016 |
| H-ht | 0.447 |
| Dili | 0.296 |
| Roa | 0.126 |
| Fdamdd | 0.51 |
| Skinsen | 0.151 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.4 |
| Bcf | 2.384 |
| Igc50 | 5.002 |
| Lc50 | 5.841 |
| Lc50dm | 6.333 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.513 |
| Nr-aromatase | 0.303 |
| Nr-er | 0.31 |
| Nr-er-lbd | 0.003 |
| Nr-ppar-gamma | 0.022 |
| Sr-are | 0.63 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.893 |
| Sr-mmp | 0.816 |
| Sr-p53 | 0.787 |
| Vol | 453.885 |
| Dense | 0.922 |
| Flex | 0.308 |
| 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 | 0.612 |
| Synth | 3.72 |
| Fsp3 | 0.556 |
| Mce-18 | 66.857 |
| Natural product-likeness | -0.52 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |