| General Information | |
|---|---|
| ZINC ID | ZINC000043203456 |
| Molecular Weight (Da) | 396 |
| SMILES | CCCCCN1N=C(C(=O)NC(C)(C)c2ccc(F)cc2)C[C@H]1c1ccccc1 |
| Molecular Formula | C24F1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.039 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 29 |
| LogP | 5.189 |
| Activity (Ki) in nM | 3.9811 |
| Polar Surface Area (PSA) | 44.7 |
| 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 | 1.052 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.42 |
| Ilogp | 4.21 |
| Xlogp3 | 5.17 |
| Wlogp | 4.4 |
| Mlogp | 4.04 |
| Silicos-it log p | 5.56 |
| Consensus log p | 4.67 |
| Esol log s | -5.26 |
| Esol solubility (mg/ml) | 0.00217 |
| Esol solubility (mol/l) | 0.00000548 |
| Esol class | Moderately |
| Ali log s | -5.85 |
| Ali solubility (mg/ml) | 0.000553 |
| Ali solubility (mol/l) | 0.0000014 |
| Ali class | Moderately |
| Silicos-it logsw | -7.92 |
| Silicos-it solubility (mg/ml) | 0.00000478 |
| Silicos-it solubility (mol/l) | 1.21E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.04 |
| 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 | 3 |
| Synthetic accessibility | 4.29 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.567 |
| Logd | 4.676 |
| Logp | 5.313 |
| F (20%) | 0.014 |
| F (30%) | 0.018 |
| Mdck | - |
| Ppb | 95.67% |
| Vdss | 1.628 |
| Fu | 2.53% |
| Cyp1a2-inh | 0.189 |
| Cyp1a2-sub | 0.859 |
| Cyp2c19-inh | 0.771 |
| Cyp2c19-sub | 0.103 |
| Cl | 6.527 |
| T12 | 0.022 |
| H-ht | 0.081 |
| Dili | 0.042 |
| Roa | 0.205 |
| Fdamdd | 0.836 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.837 |
| Bcf | 2.308 |
| Igc50 | 4.666 |
| Lc50 | 5.439 |
| Lc50dm | 5.301 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.008 |
| Nr-aromatase | 0.795 |
| Nr-er | 0.396 |
| Nr-er-lbd | 0.052 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.608 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.736 |
| Sr-p53 | 0.005 |
| Vol | 424.747 |
| Dense | 0.931 |
| Flex | 0.529 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.377 |
| Synth | 3.066 |
| Fsp3 | 0.375 |
| Mce-18 | 38 |
| Natural product-likeness | -1.048 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |