| General Information | |
|---|---|
| ZINC ID | ZINC000058569357 |
| Molecular Weight (Da) | 475 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3cccs3)ccc21 |
| Molecular Formula | C29N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.723 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 6.497 |
| Activity (Ki) in nM | 2.291 |
| Polar Surface Area (PSA) | 79.34 |
| 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 | 1.00167834 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.22 |
| Xlogp3 | 6.99 |
| Wlogp | 6.62 |
| Mlogp | 4.25 |
| Silicos-it log p | 7.1 |
| Consensus log p | 5.83 |
| Esol log s | -6.99 |
| Esol solubility (mg/ml) | 4.91E-05 |
| Esol solubility (mol/l) | 1.04E-07 |
| Esol class | Poorly sol |
| Ali log s | -8.47 |
| Ali solubility (mg/ml) | 1.61E-06 |
| Ali solubility (mol/l) | 3.38E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.49 |
| Silicos-it solubility (mg/ml) | 1.53E-06 |
| Silicos-it solubility (mol/l) | 3.23E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.23 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | 5.71 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.027 |
| Logd | 4.87 |
| Logp | 6.639 |
| F (20%) | 0.078 |
| F (30%) | 0.008 |
| Mdck | 3.22E-05 |
| Ppb | 0.9859 |
| Vdss | 1.004 |
| Fu | 0.0116 |
| Cyp1a2-inh | 0.188 |
| Cyp1a2-sub | 0.157 |
| Cyp2c19-inh | 0.614 |
| Cyp2c19-sub | 0.066 |
| Cl | 1.927 |
| T12 | 0.003 |
| H-ht | 0.853 |
| Dili | 0.371 |
| Roa | 0.137 |
| Fdamdd | 0.797 |
| Skinsen | 0.146 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.934 |
| Bcf | 2.126 |
| Igc50 | 5.254 |
| Lc50 | 6.338 |
| Lc50dm | 6.427 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.886 |
| Nr-aromatase | 0.502 |
| Nr-er | 0.583 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.693 |
| Sr-are | 0.801 |
| Sr-atad5 | 0.398 |
| Sr-hse | 0.945 |
| Sr-mmp | 0.906 |
| Sr-p53 | 0.937 |
| Vol | 495.793 |
| Dense | 0.957 |
| Flex | 30 |
| Nstereo | 0.267 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.391 |
| Fsp3 | 3.761 |
| Mce-18 | 0.517 |
| Natural product-likeness | 78.545 |
| Alarm nmr | -1.29 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |