| General Information | |
|---|---|
| ZINC ID | ZINC000013476531 |
| Molecular Weight (Da) | 341 |
| SMILES | CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21 |
| Molecular Formula | C24N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.422 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 6.199 |
| Activity (Ki) in nM | 1.2882 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.138 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.86 |
| Xlogp3 | 6.32 |
| Wlogp | 6.22 |
| Mlogp | 4.19 |
| Silicos-it log p | 6 |
| Consensus log p | 5.32 |
| Esol log s | -6.08 |
| Esol solubility (mg/ml) | 0.000282 |
| Esol solubility (mol/l) | 0.00000082 |
| Esol class | Poorly sol |
| Ali log s | -6.57 |
| Ali solubility (mg/ml) | 0.0000916 |
| Ali solubility (mol/l) | 0.00000026 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.57 |
| Silicos-it solubility (mg/ml) | 0.00000091 |
| Silicos-it solubility (mol/l) | 2.69E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.9 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Synthetic accessibility | 2.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.133 |
| Logd | 4.839 |
| Logp | 6.274 |
| F (20%) | 0.935 |
| F (30%) | 0.987 |
| Mdck | - |
| Ppb | 98.93% |
| Vdss | 1.167 |
| Fu | 0.51% |
| Cyp1a2-inh | 0.826 |
| Cyp1a2-sub | 0.214 |
| Cyp2c19-inh | 0.748 |
| Cyp2c19-sub | 0.063 |
| Cl | 5.135 |
| T12 | 0.014 |
| H-ht | 0.094 |
| Dili | 0.932 |
| Roa | 0.124 |
| Fdamdd | 0.497 |
| Skinsen | 0.446 |
| Ec | 0.003 |
| Ei | 0.947 |
| Respiratory | 0.18 |
| Bcf | 2.075 |
| Igc50 | 5.352 |
| Lc50 | 6.192 |
| Lc50dm | 6.557 |
| Nr-ar | 0.057 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.666 |
| Nr-aromatase | 0.878 |
| Nr-er | 0.792 |
| Nr-er-lbd | 0.708 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.833 |
| Sr-atad5 | 0.533 |
| Sr-hse | 0.085 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.277 |
| Vol | 382.857 |
| Dense | 0.891 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.301 |
| Synth | 1.967 |
| Fsp3 | 0.208 |
| Mce-18 | 20 |
| Natural product-likeness | -0.903 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |