| General Information | |
|---|---|
| ZINC ID | ZINC000040973562 |
| Molecular Weight (Da) | 411 |
| SMILES | CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(F)cc21 |
| Molecular Formula | C25F1N2O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 113.088 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 5.458 |
| Activity (Ki) in nM | 0.794 |
| 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 | 0.922 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.6 |
| Ilogp | 4.28 |
| Xlogp3 | 5.75 |
| Wlogp | 5.45 |
| Mlogp | 4.01 |
| Silicos-it log p | 5.31 |
| Consensus log p | 4.96 |
| Esol log s | -5.79 |
| Esol solubility (mg/ml) | 0.000662 |
| Esol solubility (mol/l) | 0.00000161 |
| Esol class | Moderately |
| Ali log s | -6.59 |
| Ali solubility (mg/ml) | 0.000105 |
| Ali solubility (mol/l) | 0.00000025 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.05 |
| Silicos-it solubility (mg/ml) | 0.0000368 |
| Silicos-it solubility (mol/l) | 8.97E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.72 |
| 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 | 5.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.487 |
| Logd | 4.45 |
| Logp | 5.448 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 3.32E-05 |
| Ppb | 0.8952 |
| Vdss | 0.904 |
| Fu | 0.0367 |
| Cyp1a2-inh | 0.193 |
| Cyp1a2-sub | 0.169 |
| Cyp2c19-inh | 0.654 |
| Cyp2c19-sub | 0.087 |
| Cl | 2.38 |
| T12 | 0.007 |
| H-ht | 0.776 |
| Dili | 0.214 |
| Roa | 0.075 |
| Fdamdd | 0.731 |
| Skinsen | 0.072 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.707 |
| Bcf | 2.196 |
| Igc50 | 4.891 |
| Lc50 | 5.712 |
| Lc50dm | 6.505 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.72 |
| Nr-aromatase | 0.056 |
| Nr-er | 0.283 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.046 |
| Sr-are | 0.677 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.88 |
| Sr-mmp | 0.608 |
| Sr-p53 | 0.641 |
| Vol | 427.997 |
| Dense | 0.959 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.679 |
| Synth | 3.658 |
| Fsp3 | 0.6 |
| Mce-18 | 70 |
| Natural product-likeness | -1.131 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |