| General Information | |
|---|---|
| ZINC ID | ZINC000028864766 |
| Molecular Weight (Da) | 355 |
| SMILES | CCCCn1cc(C(=O)c2cccc3ccccc23)c(=O)c2ccccc21 |
| Molecular Formula | C24N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.203 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 5.758 |
| Activity (Ki) in nM | 1548.817 |
| 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 | 1.11826682 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 20 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.55 |
| Xlogp3 | 5.75 |
| Wlogp | 5.19 |
| Mlogp | 3.2 |
| Silicos-it log p | 5.67 |
| Consensus log p | 4.67 |
| Esol log s | -5.88 |
| Esol solubility (mg/ml) | 4.64E-04 |
| Esol solubility (mol/l) | 1.31E-06 |
| Esol class | Moderately |
| Ali log s | -6.34 |
| Ali solubility (mg/ml) | 1.63E-04 |
| Ali solubility (mol/l) | 4.59E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.48 |
| Silicos-it solubility (mg/ml) | 1.17E-06 |
| Silicos-it solubility (mol/l) | 3.30E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.39 |
| 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 | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.702 |
| Logd | 4.085 |
| Logp | 5.084 |
| F (20%) | 0.556 |
| F (30%) | 0.979 |
| Mdck | 1.19E-05 |
| Ppb | 0.9894 |
| Vdss | 0.759 |
| Fu | 0.0066 |
| Cyp1a2-inh | 0.711 |
| Cyp1a2-sub | 0.231 |
| Cyp2c19-inh | 0.745 |
| Cyp2c19-sub | 0.065 |
| Cl | 2.309 |
| T12 | 0.022 |
| H-ht | 0.082 |
| Dili | 0.937 |
| Roa | 0.09 |
| Fdamdd | 0.414 |
| Skinsen | 0.649 |
| Ec | 0.003 |
| Ei | 0.923 |
| Respiratory | 0.167 |
| Bcf | 1.929 |
| Igc50 | 5.274 |
| Lc50 | 5.999 |
| Lc50dm | 6.458 |
| Nr-ar | 0.107 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.766 |
| Nr-aromatase | 0.902 |
| Nr-er | 0.845 |
| Nr-er-lbd | 0.828 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.801 |
| Sr-atad5 | 0.619 |
| Sr-hse | 0.032 |
| Sr-mmp | 0.804 |
| Sr-p53 | 0.476 |
| Vol | 389.01 |
| Dense | 0.913 |
| Flex | 24 |
| Nstereo | 0.208 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 4 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.462 |
| Fsp3 | 2.03 |
| Mce-18 | 0.167 |
| Natural product-likeness | 21 |
| Alarm nmr | -0.833 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |