| General Information | |
|---|---|
| ZINC ID | ZINC000013678296 |
| Molecular Weight (Da) | 370 |
| SMILES | CCCCn1cc(C(=O)Nc2cccc3ccccc23)c(=O)c2ccccc21 |
| Molecular Formula | C24N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.883 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 5.139 |
| Activity (Ki) in nM | 457.088 |
| 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 | 1.0679996 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.22 |
| Xlogp3 | 5.24 |
| Wlogp | 5.02 |
| Mlogp | 3.29 |
| Silicos-it log p | 4.88 |
| Consensus log p | 4.33 |
| Esol log s | -5.57 |
| Esol solubility (mg/ml) | 9.96E-04 |
| Esol solubility (mol/l) | 2.69E-06 |
| Esol class | Moderately |
| Ali log s | -6.06 |
| Ali solubility (mg/ml) | 3.21E-04 |
| Ali solubility (mol/l) | 8.67E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.52 |
| Silicos-it solubility (mg/ml) | 1.11E-06 |
| Silicos-it solubility (mol/l) | 3.00E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.84 |
| 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 | 2 |
| Synthetic accessibility | 2.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.622 |
| Logd | 3.819 |
| Logp | 4.983 |
| F (20%) | 0.924 |
| F (30%) | 0.991 |
| Mdck | 1.31E-05 |
| Ppb | 0.9665 |
| Vdss | 1.146 |
| Fu | 0.0096 |
| Cyp1a2-inh | 0.522 |
| Cyp1a2-sub | 0.228 |
| Cyp2c19-inh | 0.808 |
| Cyp2c19-sub | 0.075 |
| Cl | 2.092 |
| T12 | 0.097 |
| H-ht | 0.803 |
| Dili | 0.965 |
| Roa | 0.17 |
| Fdamdd | 0.299 |
| Skinsen | 0.906 |
| Ec | 0.003 |
| Ei | 0.734 |
| Respiratory | 0.454 |
| Bcf | 1.795 |
| Igc50 | 4.946 |
| Lc50 | 5.572 |
| Lc50dm | 5.957 |
| Nr-ar | 0.258 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.915 |
| Nr-aromatase | 0.909 |
| Nr-er | 0.636 |
| Nr-er-lbd | 0.148 |
| Nr-ppar-gamma | 0.671 |
| Sr-are | 0.888 |
| Sr-atad5 | 0.393 |
| Sr-hse | 0.678 |
| Sr-mmp | 0.885 |
| Sr-p53 | 0.819 |
| Vol | 400.007 |
| Dense | 0.925 |
| Flex | 24 |
| Nstereo | 0.25 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.524 |
| Fsp3 | 1.971 |
| Mce-18 | 0.167 |
| Natural product-likeness | 21 |
| Alarm nmr | -1.278 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Rejected |