| General Information | |
|---|---|
| ZINC ID | ZINC000058592125 |
| Molecular Weight (Da) | 417 |
| SMILES | C#Cc1ccc2c(c1)c(=O)c(C(=O)NC13CC4CC(CC(C4)C1)C3)cn2CCCCC |
| Molecular Formula | C27N2O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.694 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 6.38 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.79214781 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.56 |
| Ilogp | 4.44 |
| Xlogp3 | 5.9 |
| Wlogp | 4.95 |
| Mlogp | 3.96 |
| Silicos-it log p | 5.65 |
| Consensus log p | 4.98 |
| Esol log s | -5.92 |
| Esol solubility (mg/ml) | 5.05E-04 |
| Esol solubility (mol/l) | 1.21E-06 |
| Esol class | Moderately |
| Ali log s | -6.75 |
| Ali solubility (mg/ml) | 7.46E-05 |
| Ali solubility (mol/l) | 1.79E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.84 |
| Silicos-it solubility (mg/ml) | 5.95E-05 |
| Silicos-it solubility (mol/l) | 1.43E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.65 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.37 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.64 |
| Logd | 4.351 |
| Logp | 5.692 |
| F (20%) | 0.001 |
| F (30%) | 0.012 |
| Mdck | 2.51E-05 |
| Ppb | 0.6365 |
| Vdss | 1.533 |
| Fu | 0.0852 |
| Cyp1a2-inh | 0.173 |
| Cyp1a2-sub | 0.148 |
| Cyp2c19-inh | 0.574 |
| Cyp2c19-sub | 0.069 |
| Cl | 2.037 |
| T12 | 0.007 |
| H-ht | 0.626 |
| Dili | 0.471 |
| Roa | 0.21 |
| Fdamdd | 0.712 |
| Skinsen | 0.115 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.816 |
| Bcf | 2.598 |
| Igc50 | 5.012 |
| Lc50 | 6.302 |
| Lc50dm | 6.395 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.84 |
| Nr-aromatase | 0.476 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.736 |
| Sr-atad5 | 0.015 |
| Sr-hse | 0.941 |
| Sr-mmp | 0.784 |
| Sr-p53 | 0.919 |
| Vol | 451.248 |
| Dense | 0.922 |
| Flex | 26 |
| Nstereo | 0.269 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.539 |
| Fsp3 | 3.839 |
| Mce-18 | 0.556 |
| Natural product-likeness | 69.333 |
| Alarm nmr | -1.188 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |