| General Information | |
|---|---|
| ZINC ID | ZINC000058581133 |
| Molecular Weight (Da) | 527 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3cc(C)c(OC)c(C)c3)ccc21 |
| Molecular Formula | C34N2O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 154.553 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 39 |
| LogP | 7.727 |
| Activity (Ki) in nM | 21.38 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 1.01525557 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.53 |
| Ilogp | 5.36 |
| Xlogp3 | 7.98 |
| Wlogp | 7.18 |
| Mlogp | 4.59 |
| Silicos-it log p | 7.64 |
| Consensus log p | 6.55 |
| Esol log s | -7.84 |
| Esol solubility (mg/ml) | 0.00000757 |
| Esol solubility (mol/l) | 1.44E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.1 |
| Ali solubility (mg/ml) | 0.00000041 |
| Ali solubility (mol/l) | 7.96E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.06 |
| Silicos-it solubility (mg/ml) | 4.53E-08 |
| Silicos-it solubility (mol/l) | 8.61E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.85 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 4 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 5.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.93 |
| Logd | 5.178 |
| Logp | 7.483 |
| F (20%) | 0.435 |
| F (30%) | 0.47 |
| Mdck | 1.92E-05 |
| Ppb | 0.99 |
| Vdss | 0.661 |
| Fu | 0.0091 |
| Cyp1a2-inh | 0.066 |
| Cyp1a2-sub | 0.387 |
| Cyp2c19-inh | 0.5 |
| Cyp2c19-sub | 0.073 |
| Cl | 2.734 |
| T12 | 0.007 |
| H-ht | 0.464 |
| Dili | 0.247 |
| Roa | 0.047 |
| Fdamdd | 0.797 |
| Skinsen | 0.163 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.747 |
| Bcf | 2.611 |
| Igc50 | 5.397 |
| Lc50 | 6.242 |
| Lc50dm | 6.586 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.869 |
| Nr-aromatase | 0.894 |
| Nr-er | 0.292 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.017 |
| Sr-are | 0.807 |
| Sr-atad5 | 0.024 |
| Sr-hse | 0.926 |
| Sr-mmp | 0.826 |
| Sr-p53 | 0.918 |
| Vol | 569.917 |
| Dense | 0.924 |
| Flex | 0.29 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.316 |
| Synth | 3.848 |
| Fsp3 | 0.529 |
| Mce-18 | 83.462 |
| Natural product-likeness | -0.738 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |