| General Information | |
|---|---|
| ZINC ID | ZINC000043203459 |
| Molecular Weight (Da) | 414 |
| SMILES | CCCCCN1N=C(C(=O)N[C@H]2C[C@H]3CC[C@]2(C)C3(C)C)C[C@@H]1c1ccccc1F |
| Molecular Formula | C25F1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.423 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 5.356 |
| Activity (Ki) in nM | 9.12 |
| 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 | 1.01 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.23 |
| Xlogp3 | 6.05 |
| Wlogp | 4.78 |
| Mlogp | 4.48 |
| Silicos-it log p | 5.76 |
| Consensus log p | 5.06 |
| Esol log s | -5.84 |
| Esol solubility (mg/ml) | 0.000604 |
| Esol solubility (mol/l) | 0.00000146 |
| Esol class | Moderately |
| Ali log s | -6.77 |
| Ali solubility (mg/ml) | 0.0000706 |
| Ali solubility (mol/l) | 0.00000017 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.18 |
| Silicos-it solubility (mg/ml) | 0.0000274 |
| Silicos-it solubility (mol/l) | 6.62E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| Lipinski number of violations | 1 |
| 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 | 5.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.237 |
| Logd | 5.051 |
| Logp | 6.092 |
| F (20%) | 0.402 |
| F (30%) | 0.012 |
| Mdck | 2.11E-05 |
| Ppb | 0.9713 |
| Vdss | 1.755 |
| Fu | 0.0172 |
| Cyp1a2-inh | 0.14 |
| Cyp1a2-sub | 0.815 |
| Cyp2c19-inh | 0.66 |
| Cyp2c19-sub | 0.129 |
| Cl | 6.116 |
| T12 | 0.024 |
| H-ht | 0.418 |
| Dili | 0.12 |
| Roa | 0.142 |
| Fdamdd | 0.974 |
| Skinsen | 0.131 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.85 |
| Bcf | 2.673 |
| Igc50 | 5.12 |
| Lc50 | 6.435 |
| Lc50dm | 6.461 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.011 |
| Nr-aromatase | 0.837 |
| Nr-er | 0.52 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.43 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.756 |
| Sr-p53 | 0.273 |
| Vol | 441.396 |
| Dense | 0.936 |
| Flex | 0.421 |
| Nstereo | 4 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.433 |
| Synth | 4.704 |
| Fsp3 | 0.64 |
| Mce-18 | 86.878 |
| Natural product-likeness | -0.233 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |