| General Information | |
|---|---|
| ZINC ID | ZINC000028864848 |
| Molecular Weight (Da) | 420 |
| SMILES | CCCCCn1cc(C(=O)c2c3ccccc3cc3ccccc23)c(=O)c2ccccc21 |
| Molecular Formula | C29N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.255 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 7.123 |
| Activity (Ki) in nM | 1513.561 |
| Polar Surface Area (PSA) | 39.07 |
| 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 | 1.16711926 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0.17 |
| Ilogp | 4.16 |
| Xlogp3 | 7.54 |
| Wlogp | 6.73 |
| Mlogp | 4.04 |
| Silicos-it log p | 7.11 |
| Consensus log p | 5.92 |
| Esol log s | -7.35 |
| Esol solubility (mg/ml) | 1.87E-05 |
| Esol solubility (mol/l) | 4.46E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.2 |
| Ali solubility (mg/ml) | 2.67E-06 |
| Ali solubility (mol/l) | 6.37E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.51 |
| Silicos-it solubility (mg/ml) | 1.30E-08 |
| Silicos-it solubility (mol/l) | 3.09E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.51 |
| Lipinski number of violations | 0 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.723 |
| Logd | 4.573 |
| Logp | 6.413 |
| F (20%) | 0.955 |
| F (30%) | 0.997 |
| Mdck | 9.45E-06 |
| Ppb | 0.9951 |
| Vdss | 1.09 |
| Fu | 0.0041 |
| Cyp1a2-inh | 0.662 |
| Cyp1a2-sub | 0.194 |
| Cyp2c19-inh | 0.703 |
| Cyp2c19-sub | 0.061 |
| Cl | 2.69 |
| T12 | 0.008 |
| H-ht | 0.229 |
| Dili | 0.96 |
| Roa | 0.07 |
| Fdamdd | 0.814 |
| Skinsen | 0.94 |
| Ec | 0.003 |
| Ei | 0.94 |
| Respiratory | 0.22 |
| Bcf | 1.625 |
| Igc50 | 5.676 |
| Lc50 | 5.738 |
| Lc50dm | 6.573 |
| Nr-ar | 0.109 |
| Nr-ar-lbd | 0.014 |
| Nr-ahr | 0.916 |
| Nr-aromatase | 0.909 |
| Nr-er | 0.763 |
| Nr-er-lbd | 0.785 |
| Nr-ppar-gamma | 0.056 |
| Sr-are | 0.885 |
| Sr-atad5 | 0.781 |
| Sr-hse | 0.453 |
| Sr-mmp | 0.884 |
| Sr-p53 | 0.803 |
| Vol | 461.661 |
| Dense | 0.908 |
| Flex | 29 |
| Nstereo | 0.207 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 5 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.174 |
| Fsp3 | 2.259 |
| Mce-18 | 0.172 |
| Natural product-likeness | 26 |
| Alarm nmr | -0.53 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |