| General Information | |
|---|---|
| ZINC ID | ZINC000299827410 |
| Molecular Weight (Da) | 460 |
| SMILES | C[C@@H]1CC[C@@H](NC(=O)c2cc3cc(-c4ccco4)cnc3n(Cc3ccc(F)cc3)c2=O)CC1 |
| Molecular Formula | C27F1N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.555 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 5.31 |
| Activity (Ki) in nM | 93.325 |
| Polar Surface Area (PSA) | 77.13 |
| 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 | 1.1257168 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.47 |
| Xlogp3 | 4.65 |
| Wlogp | 5.57 |
| Mlogp | 3.85 |
| Silicos-it log p | 5.12 |
| Consensus log p | 4.73 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 9.61E-04 |
| Esol solubility (mol/l) | 2.09E-06 |
| Esol class | Moderately |
| Ali log s | -6 |
| Ali solubility (mg/ml) | 4.64E-04 |
| Ali solubility (mol/l) | 1.01E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.8 |
| Silicos-it solubility (mg/ml) | 7.27E-07 |
| Silicos-it solubility (mol/l) | 1.58E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.8 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.34 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.912 |
| Logd | 3.863 |
| Logp | 5.227 |
| F (20%) | 0.015 |
| F (30%) | 0.979 |
| Mdck | 1.89E-05 |
| Ppb | 0.9817 |
| Vdss | 4.665 |
| Fu | 0.0077 |
| Cyp1a2-inh | 0.223 |
| Cyp1a2-sub | 0.089 |
| Cyp2c19-inh | 0.809 |
| Cyp2c19-sub | 0.065 |
| Cl | 5.397 |
| T12 | 0.023 |
| H-ht | 0.777 |
| Dili | 0.81 |
| Roa | 0.598 |
| Fdamdd | 0.866 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.542 |
| Bcf | 1.55 |
| Igc50 | 4.636 |
| Lc50 | 5.715 |
| Lc50dm | 6.819 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.628 |
| Nr-aromatase | 0.884 |
| Nr-er | 0.481 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.697 |
| Sr-are | 0.756 |
| Sr-atad5 | 0.073 |
| Sr-hse | 0.688 |
| Sr-mmp | 0.659 |
| Sr-p53 | 0.641 |
| Vol | 469.193 |
| Dense | 0.979 |
| Flex | 30 |
| Nstereo | 0.2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.448 |
| Fsp3 | 2.545 |
| Mce-18 | 0.296 |
| Natural product-likeness | 63.257 |
| Alarm nmr | -1.427 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Rejected |